1-[[2-chloro-5-(3,3-diethoxyprop-1-ynyl)pyrimidin-4-yl]amino]cyclohexane-1-carboxamide

C18H25ClN4O3 — CID 138598402

IUPAC1-[[2-chloro-5-(3,3-diethoxyprop-1-ynyl)pyrimidin-4-yl]amino]cyclohexane-1-carboxamide
SMILESCCOC(C#Cc1cnc(Cl)nc1NC1(C(N)=O)CCCCC1)OCC
InChIInChI=1S/C18H25ClN4O3/c1-3-25-14(26-4-2)9-8-13-12-21-17(19)22-15(13)23-18(16(20)24)10-6-5-7-11-18/h12,14H,3-7,10-11H2,1-2H3,(H2,20,24)(H,21,22,23)
InChIKeyRIPNPGABYBFQQU-UHFFFAOYSA-N
MW380.88 g/mol
LogP2.48
Rot. Bonds7

About 1-[[2-chloro-5-(3,3-diethoxyprop-1-ynyl)pyrimidin-4-yl]amino]cyclohexane-1-carboxamide

1-[[2-chloro-5-(3,3-diethoxyprop-1-ynyl)pyrimidin-4-yl]amino]cyclohexane-1-carboxamide (PubChem CID 138598402) has the molecular formula C18H25ClN4O3 and a molecular weight of 380.88 g/mol. Its IUPAC name is 1-[[2-chloro-5-(3,3-diethoxyprop-1-ynyl)pyrimidin-4-yl]amino]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name1-[[2-chloro-5-(3,3-diethoxyprop-1-ynyl)pyrimidin-4-yl]amino]cyclohexane-1-carboxamide
PubChem CID138598402
Molecular FormulaC18H25ClN4O3
Molecular Weight380.88 g/mol
Exact Mass380.16
IUPAC Name1-[[2-chloro-5-(3,3-diethoxyprop-1-ynyl)pyrimidin-4-yl]amino]cyclohexane-1-carboxamide
SMILESCCOC(C#Cc1cnc(Cl)nc1NC1(C(N)=O)CCCCC1)OCC
InChIInChI=1S/C18H25ClN4O3/c1-3-25-14(26-4-2)9-8-13-12-21-17(19)22-15(13)23-18(16(20)24)10-6-5-7-11-18/h12,14H,3-7,10-11H2,1-2H3,(H2,20,24)(H,21,22,23)
InChIKeyRIPNPGABYBFQQU-UHFFFAOYSA-N
XLogP2.48
TPSA99.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.88
LogP ≤ 52.48
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 1-[[2-chloro-5-(3,3-diethoxyprop-1-ynyl)pyrimidin-4-yl]amino]cyclohexane-1-carboxamide?
The IUPAC name of 1-[[2-chloro-5-(3,3-diethoxyprop-1-ynyl)pyrimidin-4-yl]amino]cyclohexane-1-carboxamide (CID 138598402) is 1-[[2-chloro-5-(3,3-diethoxyprop-1-ynyl)pyrimidin-4-yl]amino]cyclohexane-1-carboxamide.
What is the SMILES notation for 1-[[2-chloro-5-(3,3-diethoxyprop-1-ynyl)pyrimidin-4-yl]amino]cyclohexane-1-carboxamide?
The canonical SMILES for 1-[[2-chloro-5-(3,3-diethoxyprop-1-ynyl)pyrimidin-4-yl]amino]cyclohexane-1-carboxamide is CCOC(C#Cc1cnc(Cl)nc1NC1(C(N)=O)CCCCC1)OCC.
What is the InChIKey of 1-[[2-chloro-5-(3,3-diethoxyprop-1-ynyl)pyrimidin-4-yl]amino]cyclohexane-1-carboxamide?
The InChIKey is RIPNPGABYBFQQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN4O3/c1-3-25-14(26-4-2)9-8-13-12-21-17(19)22-15(13)23-18(16(20)24)10-6-5-7-11-18/h12,14H,3-7,10-11H2,1-2H3,(H2,20,24)(H,21,22,23).
What are the key properties of 1-[[2-chloro-5-(3,3-diethoxyprop-1-ynyl)pyrimidin-4-yl]amino]cyclohexane-1-carboxamide?
1-[[2-chloro-5-(3,3-diethoxyprop-1-ynyl)pyrimidin-4-yl]amino]cyclohexane-1-carboxamide has a molecular weight of 380.88 g/mol, XLogP of 2.48, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-chloro-5-(3,3-diethoxyprop-1-ynyl)pyrimidin-4-yl]amino]cyclohexane-1-carboxamide is sourced from PubChem (CID 138598402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).