4-N-[4-[(E)-1-amino-3-methylimino-1-(oxan-4-yl)prop-1-en-2-yl]pyrimidin-2-yl]cyclohexane-1,4-diamine

C19H30N6O — CID 168857400

IUPAC4-N-[4-[(E)-1-amino-3-methylimino-1-(oxan-4-yl)prop-1-en-2-yl]pyrimidin-2-yl]cyclohexane-1,4-diamine
SMILESC/N=C/C(=C(\N)C1CCOCC1)c1ccnc(NC2CCC(N)CC2)n1
InChIInChI=1S/C19H30N6O/c1-22-12-16(18(21)13-7-10-26-11-8-13)17-6-9-23-19(25-17)24-15-4-2-14(20)3-5-15/h6,9,12-15H,2-5,7-8,10-11,20-21H2,1H3,(H,23,24,25)/b18-16+,22-12+
InChIKeyKWGSPRDAJCRPHI-PEDQKWNDSA-N
MW358.49 g/mol
LogP1.96
Rot. Bonds5

About 4-N-[4-[(E)-1-amino-3-methylimino-1-(oxan-4-yl)prop-1-en-2-yl]pyrimidin-2-yl]cyclohexane-1,4-diamine

4-N-[4-[(E)-1-amino-3-methylimino-1-(oxan-4-yl)prop-1-en-2-yl]pyrimidin-2-yl]cyclohexane-1,4-diamine (PubChem CID 168857400) has the molecular formula C19H30N6O and a molecular weight of 358.49 g/mol. Its IUPAC name is 4-N-[4-[(E)-1-amino-3-methylimino-1-(oxan-4-yl)prop-1-en-2-yl]pyrimidin-2-yl]cyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-[4-[(E)-1-amino-3-methylimino-1-(oxan-4-yl)prop-1-en-2-yl]pyrimidin-2-yl]cyclohexane-1,4-diamine
PubChem CID168857400
Molecular FormulaC19H30N6O
Molecular Weight358.49 g/mol
Exact Mass358.25
IUPAC Name4-N-[4-[(E)-1-amino-3-methylimino-1-(oxan-4-yl)prop-1-en-2-yl]pyrimidin-2-yl]cyclohexane-1,4-diamine
SMILESC/N=C/C(=C(\N)C1CCOCC1)c1ccnc(NC2CCC(N)CC2)n1
InChIInChI=1S/C19H30N6O/c1-22-12-16(18(21)13-7-10-26-11-8-13)17-6-9-23-19(25-17)24-15-4-2-14(20)3-5-15/h6,9,12-15H,2-5,7-8,10-11,20-21H2,1H3,(H,23,24,25)/b18-16+,22-12+
InChIKeyKWGSPRDAJCRPHI-PEDQKWNDSA-N
XLogP1.96
TPSA111.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(oxan-4-ylamino)pyrimidine-4-carbothioamide
CID 107546679
4-N-[4-[1-methyl-3-(oxan-4-yl)pyrazol-4-yl]pyrimidin-2-yl]cyclohexane-1,4-diamine
CID 155376835
4-N-[4-(trifluoromethyl)pyrimidin-2-yl]cyclohexane-1,4-diamine
CID 18460887
4-N-[4-[4-amino-3-(N-methyl-C-propan-2-ylcarbonimidoyl)phenyl]pyrimidin-2-yl]-1-N-(oxan-4-yl)cyclohexane-1,4-diamine
CID 170390308
4-N-pyrimidin-2-ylcyclohexane-1,4-diamine;hydrochloride
CID 71643877
4-N-[4-[4-(oxolan-3-ylmethoxy)phenyl]pyrimidin-2-yl]cyclohexane-1,4-diamine
CID 166300660
2-(cyclopentylamino)pyrimidine-4-carboxylic acid
CID 91076843
4-N-[4-(benzimidazol-1-yl)pyrimidin-2-yl]cyclohexane-1,4-diamine
CID 146244080
2-[(1-oxothian-4-yl)amino]pyrimidine-4-carbothioamide
CID 107548069
2-[1-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]indol-4-yl]propan-2-ol
CID 89431859
N-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]-N-ethyl-2,3-dihydro-1-benzofuran-5-carboxamide
CID 58702519
N-(oxan-4-yl)pyrimidin-2-amine;propane
CID 144986361

Frequently Asked Questions

What is the IUPAC name of 4-N-[4-[(E)-1-amino-3-methylimino-1-(oxan-4-yl)prop-1-en-2-yl]pyrimidin-2-yl]cyclohexane-1,4-diamine?
The IUPAC name of 4-N-[4-[(E)-1-amino-3-methylimino-1-(oxan-4-yl)prop-1-en-2-yl]pyrimidin-2-yl]cyclohexane-1,4-diamine (CID 168857400) is 4-N-[4-[(E)-1-amino-3-methylimino-1-(oxan-4-yl)prop-1-en-2-yl]pyrimidin-2-yl]cyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-[4-[(E)-1-amino-3-methylimino-1-(oxan-4-yl)prop-1-en-2-yl]pyrimidin-2-yl]cyclohexane-1,4-diamine?
The canonical SMILES for 4-N-[4-[(E)-1-amino-3-methylimino-1-(oxan-4-yl)prop-1-en-2-yl]pyrimidin-2-yl]cyclohexane-1,4-diamine is C/N=C/C(=C(\N)C1CCOCC1)c1ccnc(NC2CCC(N)CC2)n1.
What is the InChIKey of 4-N-[4-[(E)-1-amino-3-methylimino-1-(oxan-4-yl)prop-1-en-2-yl]pyrimidin-2-yl]cyclohexane-1,4-diamine?
The InChIKey is KWGSPRDAJCRPHI-PEDQKWNDSA-N. The full InChI is InChI=1S/C19H30N6O/c1-22-12-16(18(21)13-7-10-26-11-8-13)17-6-9-23-19(25-17)24-15-4-2-14(20)3-5-15/h6,9,12-15H,2-5,7-8,10-11,20-21H2,1H3,(H,23,24,25)/b18-16+,22-12+.
What are the key properties of 4-N-[4-[(E)-1-amino-3-methylimino-1-(oxan-4-yl)prop-1-en-2-yl]pyrimidin-2-yl]cyclohexane-1,4-diamine?
4-N-[4-[(E)-1-amino-3-methylimino-1-(oxan-4-yl)prop-1-en-2-yl]pyrimidin-2-yl]cyclohexane-1,4-diamine has a molecular weight of 358.49 g/mol, XLogP of 1.96, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-[(E)-1-amino-3-methylimino-1-(oxan-4-yl)prop-1-en-2-yl]pyrimidin-2-yl]cyclohexane-1,4-diamine is sourced from PubChem (CID 168857400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).