6-N-(furan-2-ylmethyl)-2-methyl-4-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrimidine-4,6-diamine

C22H27N5O — CID 112871445

IUPAC6-N-(furan-2-ylmethyl)-2-methyl-4-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrimidine-4,6-diamine
SMILESCc1nc(NCc2ccco2)cc(Nc2ccc(N3CCC(C)CC3)cc2)n1
InChIInChI=1S/C22H27N5O/c1-16-9-11-27(12-10-16)19-7-5-18(6-8-19)26-22-14-21(24-17(2)25-22)23-15-20-4-3-13-28-20/h3-8,13-14,16H,9-12,15H2,1-2H3,(H2,23,24,25,26)
InChIKeyMLOHWYOBCMTGSY-UHFFFAOYSA-N
MW377.49 g/mol
LogP4.97
Rot. Bonds6

About 6-N-(furan-2-ylmethyl)-2-methyl-4-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrimidine-4,6-diamine

6-N-(furan-2-ylmethyl)-2-methyl-4-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrimidine-4,6-diamine (PubChem CID 112871445) has the molecular formula C22H27N5O and a molecular weight of 377.49 g/mol. Its IUPAC name is 6-N-(furan-2-ylmethyl)-2-methyl-4-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-(furan-2-ylmethyl)-2-methyl-4-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrimidine-4,6-diamine
PubChem CID112871445
Molecular FormulaC22H27N5O
Molecular Weight377.49 g/mol
Exact Mass377.22
IUPAC Name6-N-(furan-2-ylmethyl)-2-methyl-4-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrimidine-4,6-diamine
SMILESCc1nc(NCc2ccco2)cc(Nc2ccc(N3CCC(C)CC3)cc2)n1
InChIInChI=1S/C22H27N5O/c1-16-9-11-27(12-10-16)19-7-5-18(6-8-19)26-22-14-21(24-17(2)25-22)23-15-20-4-3-13-28-20/h3-8,13-14,16H,9-12,15H2,1-2H3,(H2,23,24,25,26)
InChIKeyMLOHWYOBCMTGSY-UHFFFAOYSA-N
XLogP4.97
TPSA66.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-(furan-2-ylmethyl)-4-(4-methylpiperidin-1-yl)aniline
CID 83949682
6-N-(furan-2-ylmethyl)-4-N-(4-methoxyphenyl)-2-methylpyrimidine-4,6-diamine
CID 112871420
2-methyl-4-N-(5-methyl-1,2-oxazol-3-yl)-6-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrimidine-4,6-diamine
CID 112878930
4-N-(1,3-benzodioxol-5-yl)-6-N-(furan-2-ylmethyl)-2-methylpyrimidine-4,6-diamine
CID 112871457
4-N-(2,6-dimethylphenyl)-6-N-(furan-2-ylmethyl)-2-methylpyrimidine-4,6-diamine
CID 112871390
N-(furan-2-ylmethyl)-6-[4-(4-methylpiperidin-1-yl)anilino]pyridazine-3-carboxamide
CID 109117644
6-N-(furan-2-ylmethyl)-2-methyl-4-N-(3,4,5-trimethoxyphenyl)pyrimidine-4,6-diamine
CID 112871463
2-methyl-6-(4-methylpiperazin-1-yl)-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrimidin-4-amine
CID 112870788
N-(furan-2-ylmethyl)-2-methyl-6-[4-(3-methylphenyl)piperazin-1-yl]pyrimidin-4-amine
CID 112871352
4-N-(2-ethyl-6-methylphenyl)-6-N-(furan-2-ylmethyl)-2-methylpyrimidine-4,6-diamine
CID 112871395
4-N-(2-ethylphenyl)-6-N-(furan-2-ylmethyl)-2-methylpyrimidine-4,6-diamine
CID 112871392
6-N-[(2-fluorophenyl)methyl]-2-methyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4,6-diamine
CID 112872409

Frequently Asked Questions

What is the IUPAC name of 6-N-(furan-2-ylmethyl)-2-methyl-4-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrimidine-4,6-diamine?
The IUPAC name of 6-N-(furan-2-ylmethyl)-2-methyl-4-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrimidine-4,6-diamine (CID 112871445) is 6-N-(furan-2-ylmethyl)-2-methyl-4-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-(furan-2-ylmethyl)-2-methyl-4-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrimidine-4,6-diamine?
The canonical SMILES for 6-N-(furan-2-ylmethyl)-2-methyl-4-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrimidine-4,6-diamine is Cc1nc(NCc2ccco2)cc(Nc2ccc(N3CCC(C)CC3)cc2)n1.
What is the InChIKey of 6-N-(furan-2-ylmethyl)-2-methyl-4-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrimidine-4,6-diamine?
The InChIKey is MLOHWYOBCMTGSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O/c1-16-9-11-27(12-10-16)19-7-5-18(6-8-19)26-22-14-21(24-17(2)25-22)23-15-20-4-3-13-28-20/h3-8,13-14,16H,9-12,15H2,1-2H3,(H2,23,24,25,26).
What are the key properties of 6-N-(furan-2-ylmethyl)-2-methyl-4-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrimidine-4,6-diamine?
6-N-(furan-2-ylmethyl)-2-methyl-4-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrimidine-4,6-diamine has a molecular weight of 377.49 g/mol, XLogP of 4.97, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(furan-2-ylmethyl)-2-methyl-4-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 112871445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).