[(2S)-2-[[2-chloro-5-(3,3-diethoxyprop-1-ynyl)pyrimidin-4-yl]amino]-3,3-dimethylbutyl]carbamic acid

C18H27ClN4O4 — CID 146574501

IUPAC[(2S)-2-[[2-chloro-5-(3,3-diethoxyprop-1-ynyl)pyrimidin-4-yl]amino]-3,3-dimethylbutyl]carbamic acid
SMILESCCOC(C#Cc1cnc(Cl)nc1N[C@H](CNC(=O)O)C(C)(C)C)OCC
InChIInChI=1S/C18H27ClN4O4/c1-6-26-14(27-7-2)9-8-12-10-20-16(19)23-15(12)22-13(18(3,4)5)11-21-17(24)25/h10,13-14,21H,6-7,11H2,1-5H3,(H,24,25)(H,20,22,23)/t13-/m1/s1
InChIKeyZISYUPCPYCWRGS-CYBMUJFWSA-N
MW398.89 g/mol
LogP2.97
Rot. Bonds8

About [(2S)-2-[[2-chloro-5-(3,3-diethoxyprop-1-ynyl)pyrimidin-4-yl]amino]-3,3-dimethylbutyl]carbamic acid

[(2S)-2-[[2-chloro-5-(3,3-diethoxyprop-1-ynyl)pyrimidin-4-yl]amino]-3,3-dimethylbutyl]carbamic acid (PubChem CID 146574501) has the molecular formula C18H27ClN4O4 and a molecular weight of 398.89 g/mol. Its IUPAC name is [(2S)-2-[[2-chloro-5-(3,3-diethoxyprop-1-ynyl)pyrimidin-4-yl]amino]-3,3-dimethylbutyl]carbamic acid.

Molecular Properties

Compound Name[(2S)-2-[[2-chloro-5-(3,3-diethoxyprop-1-ynyl)pyrimidin-4-yl]amino]-3,3-dimethylbutyl]carbamic acid
PubChem CID146574501
Molecular FormulaC18H27ClN4O4
Molecular Weight398.89 g/mol
Exact Mass398.17
IUPAC Name[(2S)-2-[[2-chloro-5-(3,3-diethoxyprop-1-ynyl)pyrimidin-4-yl]amino]-3,3-dimethylbutyl]carbamic acid
SMILESCCOC(C#Cc1cnc(Cl)nc1N[C@H](CNC(=O)O)C(C)(C)C)OCC
InChIInChI=1S/C18H27ClN4O4/c1-6-26-14(27-7-2)9-8-12-10-20-16(19)23-15(12)22-13(18(3,4)5)11-21-17(24)25/h10,13-14,21H,6-7,11H2,1-5H3,(H,24,25)(H,20,22,23)/t13-/m1/s1
InChIKeyZISYUPCPYCWRGS-CYBMUJFWSA-N
XLogP2.97
TPSA105.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.89
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[(2S)-2-[[2-chloro-5-(3,3-diethoxyprop-1-ynyl)pyrimidin-4-yl]amino]-2-phenylethyl]carbamic acid
CID 146574503
2-chloro-5-(3,3-diethoxyprop-1-ynyl)-N-phenylpyrimidin-4-amine
CID 158502573
N-[[1-[[2-chloro-5-(3,3-diethoxyprop-1-ynyl)pyrimidin-4-yl]amino]cyclohexyl]methyl]-3,3-dimethylbutanamide
CID 137457172
tert-butyl N-[(2R)-2-[(5-bromo-2-chloropyrimidin-4-yl)amino]-3,3-dimethylbutyl]carbamate
CID 87428396
2-chloro-5-(3,3-diethoxyprop-1-ynyl)-N-[(2R,4R)-2,4-dimethyl-1-bicyclo[1.1.1]pentanyl]pyrimidin-4-amine
CID 154971249
[[1-[[2-chloro-5-(3,3-diethoxyprop-1-ynyl)pyrimidin-4-yl]amino]cyclohexyl]methylamino]-[(2-methylpropan-2-yl)oxy]methanol
CID 155260969
4-[2-chloro-4-(pentan-3-ylamino)pyrimidin-5-yl]but-3-yn-2-ol
CID 86637349
methyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4,4-dimethylpentanoate
CID 89401979
2-[(2R)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl]sulfinyl-3,3-dimethylbutanoic acid
CID 89401793
2-[(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl]sulfinyl-3,3-dimethylbutanoic acid
CID 89401792
tert-butyl N-[(2S)-1-[5-[2-chloro-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]carbamate
CID 90052758
ethyl (E,4R)-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5,5-dimethylhex-2-enoate
CID 86714739

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[[2-chloro-5-(3,3-diethoxyprop-1-ynyl)pyrimidin-4-yl]amino]-3,3-dimethylbutyl]carbamic acid?
The IUPAC name of [(2S)-2-[[2-chloro-5-(3,3-diethoxyprop-1-ynyl)pyrimidin-4-yl]amino]-3,3-dimethylbutyl]carbamic acid (CID 146574501) is [(2S)-2-[[2-chloro-5-(3,3-diethoxyprop-1-ynyl)pyrimidin-4-yl]amino]-3,3-dimethylbutyl]carbamic acid.
What is the SMILES notation for [(2S)-2-[[2-chloro-5-(3,3-diethoxyprop-1-ynyl)pyrimidin-4-yl]amino]-3,3-dimethylbutyl]carbamic acid?
The canonical SMILES for [(2S)-2-[[2-chloro-5-(3,3-diethoxyprop-1-ynyl)pyrimidin-4-yl]amino]-3,3-dimethylbutyl]carbamic acid is CCOC(C#Cc1cnc(Cl)nc1N[C@H](CNC(=O)O)C(C)(C)C)OCC.
What is the InChIKey of [(2S)-2-[[2-chloro-5-(3,3-diethoxyprop-1-ynyl)pyrimidin-4-yl]amino]-3,3-dimethylbutyl]carbamic acid?
The InChIKey is ZISYUPCPYCWRGS-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H27ClN4O4/c1-6-26-14(27-7-2)9-8-12-10-20-16(19)23-15(12)22-13(18(3,4)5)11-21-17(24)25/h10,13-14,21H,6-7,11H2,1-5H3,(H,24,25)(H,20,22,23)/t13-/m1/s1.
What are the key properties of [(2S)-2-[[2-chloro-5-(3,3-diethoxyprop-1-ynyl)pyrimidin-4-yl]amino]-3,3-dimethylbutyl]carbamic acid?
[(2S)-2-[[2-chloro-5-(3,3-diethoxyprop-1-ynyl)pyrimidin-4-yl]amino]-3,3-dimethylbutyl]carbamic acid has a molecular weight of 398.89 g/mol, XLogP of 2.97, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[[2-chloro-5-(3,3-diethoxyprop-1-ynyl)pyrimidin-4-yl]amino]-3,3-dimethylbutyl]carbamic acid is sourced from PubChem (CID 146574501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).