4-N-[(5S)-2-tert-butyl-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-yl]-2-N,6-dimethylpyrimidine-2,4-diamine

C20H30N6 — CID 97138193

IUPAC4-N-[(5S)-2-tert-butyl-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-yl]-2-N,6-dimethylpyrimidine-2,4-diamine
SMILESCNc1nc(C)cc(N[C@H]2CC(C)(C)Cc3nc(C(C)(C)C)ncc32)n1
InChIInChI=1S/C20H30N6/c1-12-8-16(26-18(21-7)23-12)24-14-9-20(5,6)10-15-13(14)11-22-17(25-15)19(2,3)4/h8,11,14H,9-10H2,1-7H3,(H2,21,23,24,26)/t14-/m0/s1
InChIKeyJTZINAMBEVRXQC-AWEZNQCLSA-N
MW354.50 g/mol
LogP4.04
Rot. Bonds3

About 4-N-[(5S)-2-tert-butyl-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-yl]-2-N,6-dimethylpyrimidine-2,4-diamine

4-N-[(5S)-2-tert-butyl-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-yl]-2-N,6-dimethylpyrimidine-2,4-diamine (PubChem CID 97138193) has the molecular formula C20H30N6 and a molecular weight of 354.50 g/mol. Its IUPAC name is 4-N-[(5S)-2-tert-butyl-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-yl]-2-N,6-dimethylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[(5S)-2-tert-butyl-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-yl]-2-N,6-dimethylpyrimidine-2,4-diamine
PubChem CID97138193
Molecular FormulaC20H30N6
Molecular Weight354.50 g/mol
Exact Mass354.25
IUPAC Name4-N-[(5S)-2-tert-butyl-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-yl]-2-N,6-dimethylpyrimidine-2,4-diamine
SMILESCNc1nc(C)cc(N[C@H]2CC(C)(C)Cc3nc(C(C)(C)C)ncc32)n1
InChIInChI=1S/C20H30N6/c1-12-8-16(26-18(21-7)23-12)24-14-9-20(5,6)10-15-13(14)11-22-17(25-15)19(2,3)4/h8,11,14H,9-10H2,1-7H3,(H2,21,23,24,26)/t14-/m0/s1
InChIKeyJTZINAMBEVRXQC-AWEZNQCLSA-N
XLogP4.04
TPSA75.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-N-[(5S)-2-tert-butyl-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-yl]-2-N,6-dimethylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-[(5S)-2-tert-butyl-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-yl]-2-N,6-dimethylpyrimidine-2,4-diamine (CID 97138193) is 4-N-[(5S)-2-tert-butyl-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-yl]-2-N,6-dimethylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[(5S)-2-tert-butyl-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-yl]-2-N,6-dimethylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[(5S)-2-tert-butyl-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-yl]-2-N,6-dimethylpyrimidine-2,4-diamine is CNc1nc(C)cc(N[C@H]2CC(C)(C)Cc3nc(C(C)(C)C)ncc32)n1.
What is the InChIKey of 4-N-[(5S)-2-tert-butyl-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-yl]-2-N,6-dimethylpyrimidine-2,4-diamine?
The InChIKey is JTZINAMBEVRXQC-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H30N6/c1-12-8-16(26-18(21-7)23-12)24-14-9-20(5,6)10-15-13(14)11-22-17(25-15)19(2,3)4/h8,11,14H,9-10H2,1-7H3,(H2,21,23,24,26)/t14-/m0/s1.
What are the key properties of 4-N-[(5S)-2-tert-butyl-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-yl]-2-N,6-dimethylpyrimidine-2,4-diamine?
4-N-[(5S)-2-tert-butyl-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-yl]-2-N,6-dimethylpyrimidine-2,4-diamine has a molecular weight of 354.50 g/mol, XLogP of 4.04, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(5S)-2-tert-butyl-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-yl]-2-N,6-dimethylpyrimidine-2,4-diamine is sourced from PubChem (CID 97138193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).