(Z)-[amino-[4-amino-6-(3-chlorophenyl)-5-[(4-methylcyclohexyl)methylamino]pyrimidin-2-yl]methylidene]carbamic acid;(3R)-3,4-dimethylmorpholine

C26H38ClN7O3 — CID 144678460

IUPAC(Z)-[amino-[4-amino-6-(3-chlorophenyl)-5-[(4-methylcyclohexyl)methylamino]pyrimidin-2-yl]methylidene]carbamic acid;(3R)-3,4-dimethylmorpholine
SMILESCC1CCC(CNc2c(N)nc(/C(N)=N/C(=O)O)nc2-c2cccc(Cl)c2)CC1.C[C@@H]1COCCN1C
InChIInChI=1S/C20H25ClN6O2.C6H13NO/c1-11-5-7-12(8-6-11)10-24-16-15(13-3-2-4-14(21)9-13)25-19(26-17(16)22)18(23)27-20(28)29;1-6-5-8-4-3-7(6)2/h2-4,9,11-12,24H,5-8,10H2,1H3,(H2,23,27)(H,28,29)(H2,22,25,26);6H,3-5H2,1-2H3/t;6-/m.1/s1
InChIKeyNLIFWGWJFUMVRL-FCXZQVPUSA-N
MW532.09 g/mol
LogP4.34
Rot. Bonds5

About (Z)-[amino-[4-amino-6-(3-chlorophenyl)-5-[(4-methylcyclohexyl)methylamino]pyrimidin-2-yl]methylidene]carbamic acid;(3R)-3,4-dimethylmorpholine

(Z)-[amino-[4-amino-6-(3-chlorophenyl)-5-[(4-methylcyclohexyl)methylamino]pyrimidin-2-yl]methylidene]carbamic acid;(3R)-3,4-dimethylmorpholine (PubChem CID 144678460) has the molecular formula C26H38ClN7O3 and a molecular weight of 532.09 g/mol. Its IUPAC name is (Z)-[amino-[4-amino-6-(3-chlorophenyl)-5-[(4-methylcyclohexyl)methylamino]pyrimidin-2-yl]methylidene]carbamic acid;(3R)-3,4-dimethylmorpholine.

Molecular Properties

Compound Name(Z)-[amino-[4-amino-6-(3-chlorophenyl)-5-[(4-methylcyclohexyl)methylamino]pyrimidin-2-yl]methylidene]carbamic acid;(3R)-3,4-dimethylmorpholine
PubChem CID144678460
Molecular FormulaC26H38ClN7O3
Molecular Weight532.09 g/mol
Exact Mass531.27
IUPAC Name(Z)-[amino-[4-amino-6-(3-chlorophenyl)-5-[(4-methylcyclohexyl)methylamino]pyrimidin-2-yl]methylidene]carbamic acid;(3R)-3,4-dimethylmorpholine
SMILESCC1CCC(CNc2c(N)nc(/C(N)=N/C(=O)O)nc2-c2cccc(Cl)c2)CC1.C[C@@H]1COCCN1C
InChIInChI=1S/C20H25ClN6O2.C6H13NO/c1-11-5-7-12(8-6-11)10-24-16-15(13-3-2-4-14(21)9-13)25-19(26-17(16)22)18(23)27-20(28)29;1-6-5-8-4-3-7(6)2/h2-4,9,11-12,24H,5-8,10H2,1H3,(H2,23,27)(H,28,29)(H2,22,25,26);6H,3-5H2,1-2H3/t;6-/m.1/s1
InChIKeyNLIFWGWJFUMVRL-FCXZQVPUSA-N
XLogP4.34
TPSA151.98 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.09
LogP ≤ 54.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-[amino-[4-amino-6-(3-chlorophenyl)-5-[(4-methylcyclohexyl)methylamino]pyrimidin-2-yl]methylidene]carbamic acid;(3R)-3,4-dimethylmorpholine?
The IUPAC name of (Z)-[amino-[4-amino-6-(3-chlorophenyl)-5-[(4-methylcyclohexyl)methylamino]pyrimidin-2-yl]methylidene]carbamic acid;(3R)-3,4-dimethylmorpholine (CID 144678460) is (Z)-[amino-[4-amino-6-(3-chlorophenyl)-5-[(4-methylcyclohexyl)methylamino]pyrimidin-2-yl]methylidene]carbamic acid;(3R)-3,4-dimethylmorpholine.
What is the SMILES notation for (Z)-[amino-[4-amino-6-(3-chlorophenyl)-5-[(4-methylcyclohexyl)methylamino]pyrimidin-2-yl]methylidene]carbamic acid;(3R)-3,4-dimethylmorpholine?
The canonical SMILES for (Z)-[amino-[4-amino-6-(3-chlorophenyl)-5-[(4-methylcyclohexyl)methylamino]pyrimidin-2-yl]methylidene]carbamic acid;(3R)-3,4-dimethylmorpholine is CC1CCC(CNc2c(N)nc(/C(N)=N/C(=O)O)nc2-c2cccc(Cl)c2)CC1.C[C@@H]1COCCN1C.
What is the InChIKey of (Z)-[amino-[4-amino-6-(3-chlorophenyl)-5-[(4-methylcyclohexyl)methylamino]pyrimidin-2-yl]methylidene]carbamic acid;(3R)-3,4-dimethylmorpholine?
The InChIKey is NLIFWGWJFUMVRL-FCXZQVPUSA-N. The full InChI is InChI=1S/C20H25ClN6O2.C6H13NO/c1-11-5-7-12(8-6-11)10-24-16-15(13-3-2-4-14(21)9-13)25-19(26-17(16)22)18(23)27-20(28)29;1-6-5-8-4-3-7(6)2/h2-4,9,11-12,24H,5-8,10H2,1H3,(H2,23,27)(H,28,29)(H2,22,25,26);6H,3-5H2,1-2H3/t;6-/m.1/s1.
What are the key properties of (Z)-[amino-[4-amino-6-(3-chlorophenyl)-5-[(4-methylcyclohexyl)methylamino]pyrimidin-2-yl]methylidene]carbamic acid;(3R)-3,4-dimethylmorpholine?
(Z)-[amino-[4-amino-6-(3-chlorophenyl)-5-[(4-methylcyclohexyl)methylamino]pyrimidin-2-yl]methylidene]carbamic acid;(3R)-3,4-dimethylmorpholine has a molecular weight of 532.09 g/mol, XLogP of 4.34, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-[amino-[4-amino-6-(3-chlorophenyl)-5-[(4-methylcyclohexyl)methylamino]pyrimidin-2-yl]methylidene]carbamic acid;(3R)-3,4-dimethylmorpholine is sourced from PubChem (CID 144678460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).