methyl N-[4-[[6-[[(1S)-1-(4-chlorophenyl)ethyl]amino]pyrimidin-4-yl]amino]cyclohexyl]carbamate

C20H26ClN5O2 — CID 57403884

IUPACmethyl N-[4-[[6-[[(1S)-1-(4-chlorophenyl)ethyl]amino]pyrimidin-4-yl]amino]cyclohexyl]carbamate
SMILESCOC(=O)NC1CCC(Nc2cc(N[C@@H](C)c3ccc(Cl)cc3)ncn2)CC1
InChIInChI=1S/C20H26ClN5O2/c1-13(14-3-5-15(21)6-4-14)24-18-11-19(23-12-22-18)25-16-7-9-17(10-8-16)26-20(27)28-2/h3-6,11-13,16-17H,7-10H2,1-2H3,(H,26,27)(H2,22,23,24,25)/t13-,16?,17?/m0/s1
InChIKeyNOZJPFNQHKLQRH-IGEOTXOUSA-N
MW403.91 g/mol
LogP4.38
Rot. Bonds6

About methyl N-[4-[[6-[[(1S)-1-(4-chlorophenyl)ethyl]amino]pyrimidin-4-yl]amino]cyclohexyl]carbamate

methyl N-[4-[[6-[[(1S)-1-(4-chlorophenyl)ethyl]amino]pyrimidin-4-yl]amino]cyclohexyl]carbamate (PubChem CID 57403884) has the molecular formula C20H26ClN5O2 and a molecular weight of 403.91 g/mol. Its IUPAC name is methyl N-[4-[[6-[[(1S)-1-(4-chlorophenyl)ethyl]amino]pyrimidin-4-yl]amino]cyclohexyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[[6-[[(1S)-1-(4-chlorophenyl)ethyl]amino]pyrimidin-4-yl]amino]cyclohexyl]carbamate
PubChem CID57403884
Molecular FormulaC20H26ClN5O2
Molecular Weight403.91 g/mol
Exact Mass403.18
IUPAC Namemethyl N-[4-[[6-[[(1S)-1-(4-chlorophenyl)ethyl]amino]pyrimidin-4-yl]amino]cyclohexyl]carbamate
SMILESCOC(=O)NC1CCC(Nc2cc(N[C@@H](C)c3ccc(Cl)cc3)ncn2)CC1
InChIInChI=1S/C20H26ClN5O2/c1-13(14-3-5-15(21)6-4-14)24-18-11-19(23-12-22-18)25-16-7-9-17(10-8-16)26-20(27)28-2/h3-6,11-13,16-17H,7-10H2,1-2H3,(H,26,27)(H2,22,23,24,25)/t13-,16?,17?/m0/s1
InChIKeyNOZJPFNQHKLQRH-IGEOTXOUSA-N
XLogP4.38
TPSA88.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.91
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[[6-[[(1S)-1-(4-chlorophenyl)ethyl]amino]pyrimidin-4-yl]amino]cyclohexyl]carbamate?
The IUPAC name of methyl N-[4-[[6-[[(1S)-1-(4-chlorophenyl)ethyl]amino]pyrimidin-4-yl]amino]cyclohexyl]carbamate (CID 57403884) is methyl N-[4-[[6-[[(1S)-1-(4-chlorophenyl)ethyl]amino]pyrimidin-4-yl]amino]cyclohexyl]carbamate.
What is the SMILES notation for methyl N-[4-[[6-[[(1S)-1-(4-chlorophenyl)ethyl]amino]pyrimidin-4-yl]amino]cyclohexyl]carbamate?
The canonical SMILES for methyl N-[4-[[6-[[(1S)-1-(4-chlorophenyl)ethyl]amino]pyrimidin-4-yl]amino]cyclohexyl]carbamate is COC(=O)NC1CCC(Nc2cc(N[C@@H](C)c3ccc(Cl)cc3)ncn2)CC1.
What is the InChIKey of methyl N-[4-[[6-[[(1S)-1-(4-chlorophenyl)ethyl]amino]pyrimidin-4-yl]amino]cyclohexyl]carbamate?
The InChIKey is NOZJPFNQHKLQRH-IGEOTXOUSA-N. The full InChI is InChI=1S/C20H26ClN5O2/c1-13(14-3-5-15(21)6-4-14)24-18-11-19(23-12-22-18)25-16-7-9-17(10-8-16)26-20(27)28-2/h3-6,11-13,16-17H,7-10H2,1-2H3,(H,26,27)(H2,22,23,24,25)/t13-,16?,17?/m0/s1.
What are the key properties of methyl N-[4-[[6-[[(1S)-1-(4-chlorophenyl)ethyl]amino]pyrimidin-4-yl]amino]cyclohexyl]carbamate?
methyl N-[4-[[6-[[(1S)-1-(4-chlorophenyl)ethyl]amino]pyrimidin-4-yl]amino]cyclohexyl]carbamate has a molecular weight of 403.91 g/mol, XLogP of 4.38, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[[6-[[(1S)-1-(4-chlorophenyl)ethyl]amino]pyrimidin-4-yl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 57403884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).