6-[cyclohexyl(cyclopropylmethyl)amino]-N-[4-(2-methoxyethylamino)sulfanyl-2-methylphenyl]pyrimidine-4-carboxamide

C25H35N5O2S — CID 143759110

IUPAC6-[cyclohexyl(cyclopropylmethyl)amino]-N-[4-(2-methoxyethylamino)sulfanyl-2-methylphenyl]pyrimidine-4-carboxamide
SMILESCOCCNSc1ccc(NC(=O)c2cc(N(CC3CC3)C3CCCCC3)ncn2)c(C)c1
InChIInChI=1S/C25H35N5O2S/c1-18-14-21(33-28-12-13-32-2)10-11-22(18)29-25(31)23-15-24(27-17-26-23)30(16-19-8-9-19)20-6-4-3-5-7-20/h10-11,14-15,17,19-20,28H,3-9,12-13,16H2,1-2H3,(H,29,31)
InChIKeyPIYMZABZIWAQTO-UHFFFAOYSA-N
MW469.66 g/mol
LogP4.83
Rot. Bonds11

About 6-[cyclohexyl(cyclopropylmethyl)amino]-N-[4-(2-methoxyethylamino)sulfanyl-2-methylphenyl]pyrimidine-4-carboxamide

6-[cyclohexyl(cyclopropylmethyl)amino]-N-[4-(2-methoxyethylamino)sulfanyl-2-methylphenyl]pyrimidine-4-carboxamide (PubChem CID 143759110) has the molecular formula C25H35N5O2S and a molecular weight of 469.66 g/mol. Its IUPAC name is 6-[cyclohexyl(cyclopropylmethyl)amino]-N-[4-(2-methoxyethylamino)sulfanyl-2-methylphenyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[cyclohexyl(cyclopropylmethyl)amino]-N-[4-(2-methoxyethylamino)sulfanyl-2-methylphenyl]pyrimidine-4-carboxamide
PubChem CID143759110
Molecular FormulaC25H35N5O2S
Molecular Weight469.66 g/mol
Exact Mass469.25
IUPAC Name6-[cyclohexyl(cyclopropylmethyl)amino]-N-[4-(2-methoxyethylamino)sulfanyl-2-methylphenyl]pyrimidine-4-carboxamide
SMILESCOCCNSc1ccc(NC(=O)c2cc(N(CC3CC3)C3CCCCC3)ncn2)c(C)c1
InChIInChI=1S/C25H35N5O2S/c1-18-14-21(33-28-12-13-32-2)10-11-22(18)29-25(31)23-15-24(27-17-26-23)30(16-19-8-9-19)20-6-4-3-5-7-20/h10-11,14-15,17,19-20,28H,3-9,12-13,16H2,1-2H3,(H,29,31)
InChIKeyPIYMZABZIWAQTO-UHFFFAOYSA-N
XLogP4.83
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.66
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 6-[cyclohexyl(cyclopropylmethyl)amino]-N-[4-(2-methoxyethylamino)sulfanyl-2-methylphenyl]pyrimidine-4-carboxamide with MolForge

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Related Compounds

2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]-3-methylphenyl]sulfonyl-methylamino]acetic acid
CID 59447014
ethyl 4-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]-3-methylphenyl]sulfonylamino]butanoate
CID 67529929
6-[cyclohexyl(ethyl)amino]-N-(4-methoxy-2-methylphenyl)pyrimidine-4-carboxamide
CID 70862230
6-[cyclohexyl(cyclopropylmethyl)amino]-N-[4-[(3-methoxypropanoylamino)methyl]phenyl]pyrimidine-4-carboxamide
CID 59446925
6-[cyclohexyl(cyclopropylmethyl)amino]-N-(1H-indol-4-yl)pyrimidine-4-carboxamide
CID 59446927
methyl 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]-2-methylpropanoate
CID 25182927
4-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]butanoic acid
CID 59447110
6-[cyclohexyl(cyclopropylmethyl)amino]-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrimidine-4-carboxamide
CID 59446966
4-[2-[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidin-4-yl]-2-oxoethyl]-N,N,3-trimethylbenzenesulfonamide
CID 159682083
N-(2,5-dimethylphenyl)-6-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidine-4-carboxamide
CID 109352655
4-[[4-[2-[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidin-4-yl]-2-oxoethyl]-3-methylphenyl]sulfonylamino]butanoic acid;4-[2-[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidin-4-yl]-2-oxoethyl]-N,N,3-trimethylbenzenesulfonamide;1-[6-[cyclohexyl(2-methoxyethyl)amino]pyrimidin-4-yl]-2-(1H-indazol-5-yl)ethanone;6-cyclohexyloxy-N-(2-methyl-4-sulfamoylphenyl)pyrimidine-4-carboxamide;1-[6-(dipropylamino)pyrimidin-4-yl]-2-(1H-indazol-5-yl)ethanone;2-(1H-indazol-5-yl)-1-[6-[propan-2-yl(propyl)amino]pyrimidin-4-yl]ethanone
CID 159682079
N-[6-[cyclohexyl(2-methoxyethyl)amino]-1H-indazol-5-yl]pyrimidine-4-carboxamide
CID 174694670

Frequently Asked Questions

What is the IUPAC name of 6-[cyclohexyl(cyclopropylmethyl)amino]-N-[4-(2-methoxyethylamino)sulfanyl-2-methylphenyl]pyrimidine-4-carboxamide?
The IUPAC name of 6-[cyclohexyl(cyclopropylmethyl)amino]-N-[4-(2-methoxyethylamino)sulfanyl-2-methylphenyl]pyrimidine-4-carboxamide (CID 143759110) is 6-[cyclohexyl(cyclopropylmethyl)amino]-N-[4-(2-methoxyethylamino)sulfanyl-2-methylphenyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 6-[cyclohexyl(cyclopropylmethyl)amino]-N-[4-(2-methoxyethylamino)sulfanyl-2-methylphenyl]pyrimidine-4-carboxamide?
The canonical SMILES for 6-[cyclohexyl(cyclopropylmethyl)amino]-N-[4-(2-methoxyethylamino)sulfanyl-2-methylphenyl]pyrimidine-4-carboxamide is COCCNSc1ccc(NC(=O)c2cc(N(CC3CC3)C3CCCCC3)ncn2)c(C)c1.
What is the InChIKey of 6-[cyclohexyl(cyclopropylmethyl)amino]-N-[4-(2-methoxyethylamino)sulfanyl-2-methylphenyl]pyrimidine-4-carboxamide?
The InChIKey is PIYMZABZIWAQTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N5O2S/c1-18-14-21(33-28-12-13-32-2)10-11-22(18)29-25(31)23-15-24(27-17-26-23)30(16-19-8-9-19)20-6-4-3-5-7-20/h10-11,14-15,17,19-20,28H,3-9,12-13,16H2,1-2H3,(H,29,31).
What are the key properties of 6-[cyclohexyl(cyclopropylmethyl)amino]-N-[4-(2-methoxyethylamino)sulfanyl-2-methylphenyl]pyrimidine-4-carboxamide?
6-[cyclohexyl(cyclopropylmethyl)amino]-N-[4-(2-methoxyethylamino)sulfanyl-2-methylphenyl]pyrimidine-4-carboxamide has a molecular weight of 469.66 g/mol, XLogP of 4.83, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[cyclohexyl(cyclopropylmethyl)amino]-N-[4-(2-methoxyethylamino)sulfanyl-2-methylphenyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 143759110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).