4-(N,2-diamino-4-methylanilino)-N-[(1S)-1-phenylethyl]pyrimidin-2-amine

C19H22N6 — CID 142035617

IUPAC4-(N,2-diamino-4-methylanilino)-N-[(1S)-1-phenylethyl]pyrimidin-2-amine
SMILESCc1ccc(N(N)c2ccnc(N[C@@H](C)c3ccccc3)n2)c(N)c1
InChIInChI=1S/C19H22N6/c1-13-8-9-17(16(20)12-13)25(21)18-10-11-22-19(24-18)23-14(2)15-6-4-3-5-7-15/h3-12,14H,20-21H2,1-2H3,(H,22,23,24)/t14-/m0/s1
InChIKeyAQVMUNRXYCPOIE-AWEZNQCLSA-N
MW334.43 g/mol
LogP3.55
Rot. Bonds5

About 4-(N,2-diamino-4-methylanilino)-N-[(1S)-1-phenylethyl]pyrimidin-2-amine

4-(N,2-diamino-4-methylanilino)-N-[(1S)-1-phenylethyl]pyrimidin-2-amine (PubChem CID 142035617) has the molecular formula C19H22N6 and a molecular weight of 334.43 g/mol. Its IUPAC name is 4-(N,2-diamino-4-methylanilino)-N-[(1S)-1-phenylethyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(N,2-diamino-4-methylanilino)-N-[(1S)-1-phenylethyl]pyrimidin-2-amine
PubChem CID142035617
Molecular FormulaC19H22N6
Molecular Weight334.43 g/mol
Exact Mass334.19
IUPAC Name4-(N,2-diamino-4-methylanilino)-N-[(1S)-1-phenylethyl]pyrimidin-2-amine
SMILESCc1ccc(N(N)c2ccnc(N[C@@H](C)c3ccccc3)n2)c(N)c1
InChIInChI=1S/C19H22N6/c1-13-8-9-17(16(20)12-13)25(21)18-10-11-22-19(24-18)23-14(2)15-6-4-3-5-7-15/h3-12,14H,20-21H2,1-2H3,(H,22,23,24)/t14-/m0/s1
InChIKeyAQVMUNRXYCPOIE-AWEZNQCLSA-N
XLogP3.55
TPSA93.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.43
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-N-benzyl-4-N-methyl-2-N-(1-phenylethyl)pyrimidine-2,4-diamine
CID 112890671
N-ethyl-4-methyl-N-[2-[[(1R)-1-phenylethyl]amino]pyrimidin-4-yl]benzamide
CID 11210607
4-chloro-N-(1-phenylethyl)pyrimidin-2-amine
CID 18375668
4-methyl-N-[1-(4-methylphenyl)ethyl]pyrimidin-2-amine
CID 62958041
4-N-ethenyl-4-N-[2-methyl-5-(prop-2-enylamino)phenyl]-2-N-[(1S)-1-phenylethyl]pyrimidine-2,4-diamine
CID 142035794
1-[4-[ethenyl-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]amino]-3-methylphenyl]-2-phenylethanone
CID 142035775
1-[3-(dimethylamino)phenyl]-3-(4-methylphenyl)-1-[2-(1-phenylethylamino)pyrimidin-4-yl]urea
CID 69208100
4-N-methyl-2-N-(1-phenylethyl)-4-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine
CID 112890689
1-[3-(dimethylamino)phenyl]-3-(3-methylphenyl)-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]urea
CID 69211155
N-(1-phenylethyl)-4-piperidin-1-ylpyrimidin-2-amine
CID 112884450
4-(azepan-1-yl)-N-(1-phenylethyl)pyrimidin-2-amine
CID 112890728
1-[4-(dimethylamino)phenyl]-3-phenyl-1-[2-(1-phenylethylamino)pyrimidin-4-yl]urea
CID 69208104

Frequently Asked Questions

What is the IUPAC name of 4-(N,2-diamino-4-methylanilino)-N-[(1S)-1-phenylethyl]pyrimidin-2-amine?
The IUPAC name of 4-(N,2-diamino-4-methylanilino)-N-[(1S)-1-phenylethyl]pyrimidin-2-amine (CID 142035617) is 4-(N,2-diamino-4-methylanilino)-N-[(1S)-1-phenylethyl]pyrimidin-2-amine.
What is the SMILES notation for 4-(N,2-diamino-4-methylanilino)-N-[(1S)-1-phenylethyl]pyrimidin-2-amine?
The canonical SMILES for 4-(N,2-diamino-4-methylanilino)-N-[(1S)-1-phenylethyl]pyrimidin-2-amine is Cc1ccc(N(N)c2ccnc(N[C@@H](C)c3ccccc3)n2)c(N)c1.
What is the InChIKey of 4-(N,2-diamino-4-methylanilino)-N-[(1S)-1-phenylethyl]pyrimidin-2-amine?
The InChIKey is AQVMUNRXYCPOIE-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H22N6/c1-13-8-9-17(16(20)12-13)25(21)18-10-11-22-19(24-18)23-14(2)15-6-4-3-5-7-15/h3-12,14H,20-21H2,1-2H3,(H,22,23,24)/t14-/m0/s1.
What are the key properties of 4-(N,2-diamino-4-methylanilino)-N-[(1S)-1-phenylethyl]pyrimidin-2-amine?
4-(N,2-diamino-4-methylanilino)-N-[(1S)-1-phenylethyl]pyrimidin-2-amine has a molecular weight of 334.43 g/mol, XLogP of 3.55, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(N,2-diamino-4-methylanilino)-N-[(1S)-1-phenylethyl]pyrimidin-2-amine is sourced from PubChem (CID 142035617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).