N-[4-[(3-cyclopentyloxy-4-methoxyphenyl)methylamino]-2-ethylsulfanyl-6-methylpyrimidin-5-yl]acetamide

C22H30N4O3S — CID 10202997

IUPACN-[4-[(3-cyclopentyloxy-4-methoxyphenyl)methylamino]-2-ethylsulfanyl-6-methylpyrimidin-5-yl]acetamide
SMILESCCSc1nc(C)c(NC(C)=O)c(NCc2ccc(OC)c(OC3CCCC3)c2)n1
InChIInChI=1S/C22H30N4O3S/c1-5-30-22-24-14(2)20(25-15(3)27)21(26-22)23-13-16-10-11-18(28-4)19(12-16)29-17-8-6-7-9-17/h10-12,17H,5-9,13H2,1-4H3,(H,25,27)(H,23,24,26)
InChIKeyYQVBAVHHNVXGTC-UHFFFAOYSA-N
MW430.57 g/mol
LogP4.80
Rot. Bonds9

About N-[4-[(3-cyclopentyloxy-4-methoxyphenyl)methylamino]-2-ethylsulfanyl-6-methylpyrimidin-5-yl]acetamide

N-[4-[(3-cyclopentyloxy-4-methoxyphenyl)methylamino]-2-ethylsulfanyl-6-methylpyrimidin-5-yl]acetamide (PubChem CID 10202997) has the molecular formula C22H30N4O3S and a molecular weight of 430.57 g/mol. Its IUPAC name is N-[4-[(3-cyclopentyloxy-4-methoxyphenyl)methylamino]-2-ethylsulfanyl-6-methylpyrimidin-5-yl]acetamide.

Molecular Properties

Compound NameN-[4-[(3-cyclopentyloxy-4-methoxyphenyl)methylamino]-2-ethylsulfanyl-6-methylpyrimidin-5-yl]acetamide
PubChem CID10202997
Molecular FormulaC22H30N4O3S
Molecular Weight430.57 g/mol
Exact Mass430.20
IUPAC NameN-[4-[(3-cyclopentyloxy-4-methoxyphenyl)methylamino]-2-ethylsulfanyl-6-methylpyrimidin-5-yl]acetamide
SMILESCCSc1nc(C)c(NC(C)=O)c(NCc2ccc(OC)c(OC3CCCC3)c2)n1
InChIInChI=1S/C22H30N4O3S/c1-5-30-22-24-14(2)20(25-15(3)27)21(26-22)23-13-16-10-11-18(28-4)19(12-16)29-17-8-6-7-9-17/h10-12,17H,5-9,13H2,1-4H3,(H,25,27)(H,23,24,26)
InChIKeyYQVBAVHHNVXGTC-UHFFFAOYSA-N
XLogP4.80
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.57
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-[(3-cyclopentyloxy-4-methoxyphenyl)methylamino]-2-ethoxy-6-methylpyrimidin-5-yl]acetamide
CID 10273239
2-bromo-4-N-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-6-methylpyrimidine-4,5-diamine
CID 22719775
(3-cyclopentyloxy-4-methoxyphenyl)methylhydrazine
CID 143235659
N-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]pyridin-3-amine
CID 152616446
1-(3-cyclobutyloxy-4-methoxyphenyl)-N-methoxymethanamine
CID 117346957
5-amino-N-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-2-methylbenzamide
CID 120630970
N-[(4-cyclopentyloxy-3-methoxyphenyl)methyl]hydroxylamine
CID 115004271
N'-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-4-(ethylamino)-N-methylbenzohydrazide;hydrochloride
CID 142661692
(1R)-N-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-1-(4-methylphenyl)ethanamine
CID 24955185
N-tert-butyl-2-[[N-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111385584
1-cyclopentyl-3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-2-methylguanidine
CID 110992277
3-[4-[6-[(3-cyclopentyloxy-4-methoxyphenyl)methylamino]pyrimidin-4-yl]phenyl]propanoic acid
CID 66915658

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3-cyclopentyloxy-4-methoxyphenyl)methylamino]-2-ethylsulfanyl-6-methylpyrimidin-5-yl]acetamide?
The IUPAC name of N-[4-[(3-cyclopentyloxy-4-methoxyphenyl)methylamino]-2-ethylsulfanyl-6-methylpyrimidin-5-yl]acetamide (CID 10202997) is N-[4-[(3-cyclopentyloxy-4-methoxyphenyl)methylamino]-2-ethylsulfanyl-6-methylpyrimidin-5-yl]acetamide.
What is the SMILES notation for N-[4-[(3-cyclopentyloxy-4-methoxyphenyl)methylamino]-2-ethylsulfanyl-6-methylpyrimidin-5-yl]acetamide?
The canonical SMILES for N-[4-[(3-cyclopentyloxy-4-methoxyphenyl)methylamino]-2-ethylsulfanyl-6-methylpyrimidin-5-yl]acetamide is CCSc1nc(C)c(NC(C)=O)c(NCc2ccc(OC)c(OC3CCCC3)c2)n1.
What is the InChIKey of N-[4-[(3-cyclopentyloxy-4-methoxyphenyl)methylamino]-2-ethylsulfanyl-6-methylpyrimidin-5-yl]acetamide?
The InChIKey is YQVBAVHHNVXGTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3S/c1-5-30-22-24-14(2)20(25-15(3)27)21(26-22)23-13-16-10-11-18(28-4)19(12-16)29-17-8-6-7-9-17/h10-12,17H,5-9,13H2,1-4H3,(H,25,27)(H,23,24,26).
What are the key properties of N-[4-[(3-cyclopentyloxy-4-methoxyphenyl)methylamino]-2-ethylsulfanyl-6-methylpyrimidin-5-yl]acetamide?
N-[4-[(3-cyclopentyloxy-4-methoxyphenyl)methylamino]-2-ethylsulfanyl-6-methylpyrimidin-5-yl]acetamide has a molecular weight of 430.57 g/mol, XLogP of 4.80, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3-cyclopentyloxy-4-methoxyphenyl)methylamino]-2-ethylsulfanyl-6-methylpyrimidin-5-yl]acetamide is sourced from PubChem (CID 10202997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).