6-methyl-4-N-(oxolan-2-ylmethyl)-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine

C21H29N5O — CID 112912539

IUPAC6-methyl-4-N-(oxolan-2-ylmethyl)-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine
SMILESCc1cc(NCC2CCCO2)nc(Nc2ccc(N3CCCCC3)cc2)n1
InChIInChI=1S/C21H29N5O/c1-16-14-20(22-15-19-6-5-13-27-19)25-21(23-16)24-17-7-9-18(10-8-17)26-11-3-2-4-12-26/h7-10,14,19H,2-6,11-13,15H2,1H3,(H2,22,23,24,25)
InChIKeyYQLJOLXBORWQJN-UHFFFAOYSA-N
MW367.50 g/mol
LogP4.11
Rot. Bonds6

About 6-methyl-4-N-(oxolan-2-ylmethyl)-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine

6-methyl-4-N-(oxolan-2-ylmethyl)-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine (PubChem CID 112912539) has the molecular formula C21H29N5O and a molecular weight of 367.50 g/mol. Its IUPAC name is 6-methyl-4-N-(oxolan-2-ylmethyl)-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-methyl-4-N-(oxolan-2-ylmethyl)-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine
PubChem CID112912539
Molecular FormulaC21H29N5O
Molecular Weight367.50 g/mol
Exact Mass367.24
IUPAC Name6-methyl-4-N-(oxolan-2-ylmethyl)-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine
SMILESCc1cc(NCC2CCCO2)nc(Nc2ccc(N3CCCCC3)cc2)n1
InChIInChI=1S/C21H29N5O/c1-16-14-20(22-15-19-6-5-13-27-19)25-21(23-16)24-17-7-9-18(10-8-17)26-11-3-2-4-12-26/h7-10,14,19H,2-6,11-13,15H2,1H3,(H2,22,23,24,25)
InChIKeyYQLJOLXBORWQJN-UHFFFAOYSA-N
XLogP4.11
TPSA62.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.50
LogP ≤ 54.11
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

2-methyl-6-N-(oxolan-2-ylmethyl)-4-N-(4-piperidin-1-ylphenyl)pyrimidine-4,6-diamine
CID 112870136
methyl 4-[[4-methyl-6-(oxolan-2-ylmethylamino)pyrimidin-2-yl]amino]benzoate
CID 112912533
2-methyl-N-(oxolan-2-ylmethyl)-4-pyrrolidin-1-ylaniline
CID 82834994
6-methyl-4-N-(oxolan-2-ylmethyl)-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
CID 112912558
6-methyl-4-N-(2-phenylethyl)-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112920129
6-methyl-2-N-(5-methyl-1,2-oxazol-3-yl)-4-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112931796
2-N-(4-ethylphenyl)-6-methyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112928742
2-N-(2-methoxyphenyl)-6-methyl-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine
CID 112912513
2-N-(4-methylphenyl)-4-N-(oxolan-2-ylmethyl)-6-phenylpyrimidine-2,4-diamine
CID 112935644
6-methyl-2-N-(4-piperidin-1-ylphenyl)-4-N-(pyridin-2-ylmethyl)pyrimidine-2,4-diamine
CID 112919208
5-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112944669
5-N-[4-(4-methylpiperidin-1-yl)phenyl]-3-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112944667

Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-N-(oxolan-2-ylmethyl)-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 6-methyl-4-N-(oxolan-2-ylmethyl)-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine (CID 112912539) is 6-methyl-4-N-(oxolan-2-ylmethyl)-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 6-methyl-4-N-(oxolan-2-ylmethyl)-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 6-methyl-4-N-(oxolan-2-ylmethyl)-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine is Cc1cc(NCC2CCCO2)nc(Nc2ccc(N3CCCCC3)cc2)n1.
What is the InChIKey of 6-methyl-4-N-(oxolan-2-ylmethyl)-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine?
The InChIKey is YQLJOLXBORWQJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O/c1-16-14-20(22-15-19-6-5-13-27-19)25-21(23-16)24-17-7-9-18(10-8-17)26-11-3-2-4-12-26/h7-10,14,19H,2-6,11-13,15H2,1H3,(H2,22,23,24,25).
What are the key properties of 6-methyl-4-N-(oxolan-2-ylmethyl)-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine?
6-methyl-4-N-(oxolan-2-ylmethyl)-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine has a molecular weight of 367.50 g/mol, XLogP of 4.11, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-N-(oxolan-2-ylmethyl)-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 112912539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).