(Z)-[amino-[4-(3-chloro-5-fluorophenyl)-5-[cyclohexylmethyl(morpholin-4-ylmethyl)amino]-6-(methylideneamino)pyrimidin-2-yl]methylidene]carbamic acid;benzene

C31H37ClFN7O3 — CID 144678306

About (Z)-[amino-[4-(3-chloro-5-fluorophenyl)-5-[cyclohexylmethyl(morpholin-4-ylmethyl)amino]-6-(methylideneamino)pyrimidin-2-yl]methylidene]carbamic acid;benzene

(Z)-[amino-[4-(3-chloro-5-fluorophenyl)-5-[cyclohexylmethyl(morpholin-4-ylmethyl)amino]-6-(methylideneamino)pyrimidin-2-yl]methylidene]carbamic acid;benzene (PubChem CID 144678306) has the molecular formula C31H37ClFN7O3 and a molecular weight of 610.13 g/mol. Its IUPAC name is (Z)-[amino-[4-(3-chloro-5-fluorophenyl)-5-[cyclohexylmethyl(morpholin-4-ylmethyl)amino]-6-(methylideneamino)pyrimidin-2-yl]methylidene]carbamic acid;benzene.

Molecular Properties

• Compound Name: (Z)-[amino-[4-(3-chloro-5-fluorophenyl)-5-[cyclohexylmethyl(morpholin-4-ylmethyl)amino]-6-(methylideneamino)pyrimidin-2-yl]methylidene]carbamic acid;benzene
• PubChem CID: 144678306
• Molecular Formula: C31H37ClFN7O3
• Molecular Weight: 610.13 g/mol
• Exact Mass: 609.26
• IUPAC Name: (Z)-[amino-[4-(3-chloro-5-fluorophenyl)-5-[cyclohexylmethyl(morpholin-4-ylmethyl)amino]-6-(methylideneamino)pyrimidin-2-yl]methylidene]carbamic acid;benzene
• SMILES: C=Nc1nc(/C(N)=N/C(=O)O)nc(-c2cc(F)cc(Cl)c2)c1N(CC1CCCCC1)CN1CCOCC1.c1ccccc1
• InChI: InChI=1S/C25H31ClFN7O3.C6H6/c1-29-23-21(34(14-16-5-3-2-4-6-16)15-33-7-9-37-10-8-33)20(17-11-18(26)13-19(27)12-17)30-24(32-23)22(28)31-25(35)36;1-2-4-6-5-3-1/h11-13,16H,1-10,14-15H2,(H2,28,31)(H,35,36);1-6H
• InChIKey: ZCQUGTZCDOAKHU-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 129.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.13
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-[amino-[4-(3-chloro-5-fluorophenyl)-5-[cyclohexylmethyl(morpholin-4-ylmethyl)amino]-6-(methylideneamino)pyrimidin-2-yl]methylidene]carbamic acid;benzene?

The IUPAC name of (Z)-[amino-[4-(3-chloro-5-fluorophenyl)-5-[cyclohexylmethyl(morpholin-4-ylmethyl)amino]-6-(methylideneamino)pyrimidin-2-yl]methylidene]carbamic acid;benzene (CID 144678306) is (Z)-[amino-[4-(3-chloro-5-fluorophenyl)-5-[cyclohexylmethyl(morpholin-4-ylmethyl)amino]-6-(methylideneamino)pyrimidin-2-yl]methylidene]carbamic acid;benzene.

What is the SMILES notation for (Z)-[amino-[4-(3-chloro-5-fluorophenyl)-5-[cyclohexylmethyl(morpholin-4-ylmethyl)amino]-6-(methylideneamino)pyrimidin-2-yl]methylidene]carbamic acid;benzene?

The canonical SMILES for (Z)-[amino-[4-(3-chloro-5-fluorophenyl)-5-[cyclohexylmethyl(morpholin-4-ylmethyl)amino]-6-(methylideneamino)pyrimidin-2-yl]methylidene]carbamic acid;benzene is C=Nc1nc(/C(N)=N/C(=O)O)nc(-c2cc(F)cc(Cl)c2)c1N(CC1CCCCC1)CN1CCOCC1.c1ccccc1.

What is the InChIKey of (Z)-[amino-[4-(3-chloro-5-fluorophenyl)-5-[cyclohexylmethyl(morpholin-4-ylmethyl)amino]-6-(methylideneamino)pyrimidin-2-yl]methylidene]carbamic acid;benzene?

The InChIKey is ZCQUGTZCDOAKHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClFN7O3.C6H6/c1-29-23-21(34(14-16-5-3-2-4-6-16)15-33-7-9-37-10-8-33)20(17-11-18(26)13-19(27)12-17)30-24(32-23)22(28)31-25(35)36;1-2-4-6-5-3-1/h11-13,16H,1-10,14-15H2,(H2,28,31)(H,35,36);1-6H.

What are the key properties of (Z)-[amino-[4-(3-chloro-5-fluorophenyl)-5-[cyclohexylmethyl(morpholin-4-ylmethyl)amino]-6-(methylideneamino)pyrimidin-2-yl]methylidene]carbamic acid;benzene?

(Z)-[amino-[4-(3-chloro-5-fluorophenyl)-5-[cyclohexylmethyl(morpholin-4-ylmethyl)amino]-6-(methylideneamino)pyrimidin-2-yl]methylidene]carbamic acid;benzene has a molecular weight of 610.13 g/mol, XLogP of 6.01, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-[amino-[4-(3-chloro-5-fluorophenyl)-5-[cyclohexylmethyl(morpholin-4-ylmethyl)amino]-6-(methylideneamino)pyrimidin-2-yl]methylidene]carbamic acid;benzene is sourced from PubChem (CID 144678306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).