N-[(3-chlorophenyl)methyl]-4-[(3Z)-4-imino-3-[methoxy(pyrimidin-4-yl)methylidene]cyclohexa-1,5-dien-1-yl]pyrimidin-2-amine

C23H19ClN6O — CID 89200013

IUPACN-[(3-chlorophenyl)methyl]-4-[(3Z)-4-imino-3-[methoxy(pyrimidin-4-yl)methylidene]cyclohexa-1,5-dien-1-yl]pyrimidin-2-amine
SMILES[H]/N=C1\C=CC(c2ccnc(NCc3cccc(Cl)c3)n2)=C\C1=C(\OC)c1ccncn1
InChIInChI=1S/C23H19ClN6O/c1-31-22(21-7-9-26-14-29-21)18-12-16(5-6-19(18)25)20-8-10-27-23(30-20)28-13-15-3-2-4-17(24)11-15/h2-12,14,25H,13H2,1H3,(H,27,28,30)/b22-18-,25-19+
InChIKeyJIQBGYDJFCAYHZ-RRLBNYLJSA-N
MW430.90 g/mol
LogP4.56
Rot. Bonds6

About N-[(3-chlorophenyl)methyl]-4-[(3Z)-4-imino-3-[methoxy(pyrimidin-4-yl)methylidene]cyclohexa-1,5-dien-1-yl]pyrimidin-2-amine

N-[(3-chlorophenyl)methyl]-4-[(3Z)-4-imino-3-[methoxy(pyrimidin-4-yl)methylidene]cyclohexa-1,5-dien-1-yl]pyrimidin-2-amine (PubChem CID 89200013) has the molecular formula C23H19ClN6O and a molecular weight of 430.90 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-4-[(3Z)-4-imino-3-[methoxy(pyrimidin-4-yl)methylidene]cyclohexa-1,5-dien-1-yl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-4-[(3Z)-4-imino-3-[methoxy(pyrimidin-4-yl)methylidene]cyclohexa-1,5-dien-1-yl]pyrimidin-2-amine
PubChem CID89200013
Molecular FormulaC23H19ClN6O
Molecular Weight430.90 g/mol
Exact Mass430.13
IUPAC NameN-[(3-chlorophenyl)methyl]-4-[(3Z)-4-imino-3-[methoxy(pyrimidin-4-yl)methylidene]cyclohexa-1,5-dien-1-yl]pyrimidin-2-amine
SMILES[H]/N=C1\C=CC(c2ccnc(NCc3cccc(Cl)c3)n2)=C\C1=C(\OC)c1ccncn1
InChIInChI=1S/C23H19ClN6O/c1-31-22(21-7-9-26-14-29-21)18-12-16(5-6-19(18)25)20-8-10-27-23(30-20)28-13-15-3-2-4-17(24)11-15/h2-12,14,25H,13H2,1H3,(H,27,28,30)/b22-18-,25-19+
InChIKeyJIQBGYDJFCAYHZ-RRLBNYLJSA-N
XLogP4.56
TPSA96.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.90
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

[(Z)-(4-chlorophenyl)-[6-imino-3-[2-(methylamino)pyrimidin-4-yl]cyclohexa-2,4-dien-1-ylidene]methyl]oxidanium
CID 142196769
N-[(3-chlorophenyl)methyl]-4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-amine
CID 46984116
N'-[4-[(3-chlorophenyl)methyl]pyrimidin-2-yl]propane-1,3-diamine
CID 117224392
2-N-[2-(3-chlorophenyl)ethyl]-4-N-[(3-methylphenyl)methyl]pyrimidine-2,4-diamine
CID 112890023
4-(2,4-dichlorophenyl)-N-(pyridin-3-ylmethyl)pyrimidin-2-amine
CID 171989075
methyl 4-[(3-chlorophenyl)methylamino]pyrimidine-5-carboxylate
CID 114214358
N-[[3-(methoxymethyl)phenyl]methyl]pyrimidin-4-amine
CID 61253758
2-[2-(3-chlorophenyl)ethylamino]-N-(2-ethylphenyl)pyrimidine-4-carboxamide
CID 109313098
4-(3-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine
CID 71655715
2-N-[2-(3-chlorophenyl)ethyl]-4-N-(4-methoxyphenyl)pyrimidine-2,4-diamine
CID 112901462
4-N-[2-(3-chlorophenyl)ethyl]-2-N-[(3-methylphenyl)methyl]pyrimidine-2,4-diamine
CID 112890184
2-N-[(3-chlorophenyl)methyl]-6-ethoxy-4-N-methyl-1,3,5-triazine-2,4-diamine
CID 80832203

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-4-[(3Z)-4-imino-3-[methoxy(pyrimidin-4-yl)methylidene]cyclohexa-1,5-dien-1-yl]pyrimidin-2-amine?
The IUPAC name of N-[(3-chlorophenyl)methyl]-4-[(3Z)-4-imino-3-[methoxy(pyrimidin-4-yl)methylidene]cyclohexa-1,5-dien-1-yl]pyrimidin-2-amine (CID 89200013) is N-[(3-chlorophenyl)methyl]-4-[(3Z)-4-imino-3-[methoxy(pyrimidin-4-yl)methylidene]cyclohexa-1,5-dien-1-yl]pyrimidin-2-amine.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-4-[(3Z)-4-imino-3-[methoxy(pyrimidin-4-yl)methylidene]cyclohexa-1,5-dien-1-yl]pyrimidin-2-amine?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-4-[(3Z)-4-imino-3-[methoxy(pyrimidin-4-yl)methylidene]cyclohexa-1,5-dien-1-yl]pyrimidin-2-amine is [H]/N=C1\C=CC(c2ccnc(NCc3cccc(Cl)c3)n2)=C\C1=C(\OC)c1ccncn1.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-4-[(3Z)-4-imino-3-[methoxy(pyrimidin-4-yl)methylidene]cyclohexa-1,5-dien-1-yl]pyrimidin-2-amine?
The InChIKey is JIQBGYDJFCAYHZ-RRLBNYLJSA-N. The full InChI is InChI=1S/C23H19ClN6O/c1-31-22(21-7-9-26-14-29-21)18-12-16(5-6-19(18)25)20-8-10-27-23(30-20)28-13-15-3-2-4-17(24)11-15/h2-12,14,25H,13H2,1H3,(H,27,28,30)/b22-18-,25-19+.
What are the key properties of N-[(3-chlorophenyl)methyl]-4-[(3Z)-4-imino-3-[methoxy(pyrimidin-4-yl)methylidene]cyclohexa-1,5-dien-1-yl]pyrimidin-2-amine?
N-[(3-chlorophenyl)methyl]-4-[(3Z)-4-imino-3-[methoxy(pyrimidin-4-yl)methylidene]cyclohexa-1,5-dien-1-yl]pyrimidin-2-amine has a molecular weight of 430.90 g/mol, XLogP of 4.56, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-4-[(3Z)-4-imino-3-[methoxy(pyrimidin-4-yl)methylidene]cyclohexa-1,5-dien-1-yl]pyrimidin-2-amine is sourced from PubChem (CID 89200013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).