4-N-butan-2-yl-6-N-(4-phenylmethoxyphenyl)pyrimidine-4,6-diamine

C21H24N4O — CID 112855599

IUPAC4-N-butan-2-yl-6-N-(4-phenylmethoxyphenyl)pyrimidine-4,6-diamine
SMILESCCC(C)Nc1cc(Nc2ccc(OCc3ccccc3)cc2)ncn1
InChIInChI=1S/C21H24N4O/c1-3-16(2)24-20-13-21(23-15-22-20)25-18-9-11-19(12-10-18)26-14-17-7-5-4-6-8-17/h4-13,15-16H,3,14H2,1-2H3,(H2,22,23,24,25)
InChIKeyVIBXOXGPCSBEIM-UHFFFAOYSA-N
MW348.45 g/mol
LogP5.01
Rot. Bonds8

About 4-N-butan-2-yl-6-N-(4-phenylmethoxyphenyl)pyrimidine-4,6-diamine

4-N-butan-2-yl-6-N-(4-phenylmethoxyphenyl)pyrimidine-4,6-diamine (PubChem CID 112855599) has the molecular formula C21H24N4O and a molecular weight of 348.45 g/mol. Its IUPAC name is 4-N-butan-2-yl-6-N-(4-phenylmethoxyphenyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-butan-2-yl-6-N-(4-phenylmethoxyphenyl)pyrimidine-4,6-diamine
PubChem CID112855599
Molecular FormulaC21H24N4O
Molecular Weight348.45 g/mol
Exact Mass348.20
IUPAC Name4-N-butan-2-yl-6-N-(4-phenylmethoxyphenyl)pyrimidine-4,6-diamine
SMILESCCC(C)Nc1cc(Nc2ccc(OCc3ccccc3)cc2)ncn1
InChIInChI=1S/C21H24N4O/c1-3-16(2)24-20-13-21(23-15-22-20)25-18-9-11-19(12-10-18)26-14-17-7-5-4-6-8-17/h4-13,15-16H,3,14H2,1-2H3,(H2,22,23,24,25)
InChIKeyVIBXOXGPCSBEIM-UHFFFAOYSA-N
XLogP5.01
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.45
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-N-(4-phenylmethoxyphenyl)-4-N-propan-2-ylpyrimidine-4,6-diamine
CID 112854646
4-N-butan-2-yl-6-methyl-2-N-(4-phenylmethoxyphenyl)pyrimidine-2,4-diamine
CID 112909003
4-N-tert-butyl-6-N-(4-phenylmethoxyphenyl)pyrimidine-4,6-diamine
CID 112863831
6-chloro-N-(4-phenylmethoxyphenyl)pyrimidin-4-amine
CID 130156888
4-N-butan-2-yl-6-N-[4-(diethylamino)phenyl]pyrimidine-4,6-diamine
CID 112855591
N-butan-2-yl-6-(4-phenylmethoxyanilino)pyridazine-3-carboxamide
CID 109111692
4-N-butan-2-yl-6-N-(2-propan-2-ylphenyl)pyrimidine-4,6-diamine
CID 112855546
6-N-(4-ethoxyphenyl)-4-N-(4-propan-2-yloxyphenyl)pyrimidine-4,6-diamine
CID 112866323
4-N-butan-2-yl-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-4,6-diamine
CID 112855607
N-[(2R)-butan-2-yl]-6-phenylpyrimidin-4-amine
CID 1235439
methyl 3-[[6-(butan-2-ylamino)pyrimidin-4-yl]amino]benzoate
CID 112855586
2-N-[(2R)-butan-2-yl]-4-N-(4-ethoxyphenyl)-6-phenylpyrimidine-2,4-diamine
CID 124750208

Frequently Asked Questions

What is the IUPAC name of 4-N-butan-2-yl-6-N-(4-phenylmethoxyphenyl)pyrimidine-4,6-diamine?
The IUPAC name of 4-N-butan-2-yl-6-N-(4-phenylmethoxyphenyl)pyrimidine-4,6-diamine (CID 112855599) is 4-N-butan-2-yl-6-N-(4-phenylmethoxyphenyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-butan-2-yl-6-N-(4-phenylmethoxyphenyl)pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-butan-2-yl-6-N-(4-phenylmethoxyphenyl)pyrimidine-4,6-diamine is CCC(C)Nc1cc(Nc2ccc(OCc3ccccc3)cc2)ncn1.
What is the InChIKey of 4-N-butan-2-yl-6-N-(4-phenylmethoxyphenyl)pyrimidine-4,6-diamine?
The InChIKey is VIBXOXGPCSBEIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O/c1-3-16(2)24-20-13-21(23-15-22-20)25-18-9-11-19(12-10-18)26-14-17-7-5-4-6-8-17/h4-13,15-16H,3,14H2,1-2H3,(H2,22,23,24,25).
What are the key properties of 4-N-butan-2-yl-6-N-(4-phenylmethoxyphenyl)pyrimidine-4,6-diamine?
4-N-butan-2-yl-6-N-(4-phenylmethoxyphenyl)pyrimidine-4,6-diamine has a molecular weight of 348.45 g/mol, XLogP of 5.01, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-butan-2-yl-6-N-(4-phenylmethoxyphenyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 112855599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).