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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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).