methyl 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]butanoate

C27H37N5O3 — CID 59446901

IUPACmethyl 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]butanoate
SMILESCCC(NCc1ccc(NC(=O)c2cc(N(CC3CC3)C3CCCCC3)ncn2)cc1)C(=O)OC
InChIInChI=1S/C27H37N5O3/c1-3-23(27(34)35-2)28-16-19-11-13-21(14-12-19)31-26(33)24-15-25(30-18-29-24)32(17-20-9-10-20)22-7-5-4-6-8-22/h11-15,18,20,22-23,28H,3-10,16-17H2,1-2H3,(H,31,33)
InChIKeyUDHLNOFLRDLRSW-UHFFFAOYSA-N
MW479.63 g/mol
LogP4.32
Rot. Bonds11

About methyl 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]butanoate

methyl 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]butanoate (PubChem CID 59446901) has the molecular formula C27H37N5O3 and a molecular weight of 479.63 g/mol. Its IUPAC name is methyl 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]butanoate.

Molecular Properties

Compound Namemethyl 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]butanoate
PubChem CID59446901
Molecular FormulaC27H37N5O3
Molecular Weight479.63 g/mol
Exact Mass479.29
IUPAC Namemethyl 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]butanoate
SMILESCCC(NCc1ccc(NC(=O)c2cc(N(CC3CC3)C3CCCCC3)ncn2)cc1)C(=O)OC
InChIInChI=1S/C27H37N5O3/c1-3-23(27(34)35-2)28-16-19-11-13-21(14-12-19)31-26(33)24-15-25(30-18-29-24)32(17-20-9-10-20)22-7-5-4-6-8-22/h11-15,18,20,22-23,28H,3-10,16-17H2,1-2H3,(H,31,33)
InChIKeyUDHLNOFLRDLRSW-UHFFFAOYSA-N
XLogP4.32
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.63
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]butanoate?
The IUPAC name of methyl 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]butanoate (CID 59446901) is methyl 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]butanoate.
What is the SMILES notation for methyl 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]butanoate?
The canonical SMILES for methyl 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]butanoate is CCC(NCc1ccc(NC(=O)c2cc(N(CC3CC3)C3CCCCC3)ncn2)cc1)C(=O)OC.
What is the InChIKey of methyl 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]butanoate?
The InChIKey is UDHLNOFLRDLRSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N5O3/c1-3-23(27(34)35-2)28-16-19-11-13-21(14-12-19)31-26(33)24-15-25(30-18-29-24)32(17-20-9-10-20)22-7-5-4-6-8-22/h11-15,18,20,22-23,28H,3-10,16-17H2,1-2H3,(H,31,33).
What are the key properties of methyl 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]butanoate?
methyl 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]butanoate has a molecular weight of 479.63 g/mol, XLogP of 4.32, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]butanoate is sourced from PubChem (CID 59446901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).