N-[[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

C19H21N5O — CID 70740701

IUPACN-[[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
SMILESCc1ccc(-c2cc(CNc3ncnc4c3CCNCC4)no2)cc1
InChIInChI=1S/C19H21N5O/c1-13-2-4-14(5-3-13)18-10-15(24-25-18)11-21-19-16-6-8-20-9-7-17(16)22-12-23-19/h2-5,10,12,20H,6-9,11H2,1H3,(H,21,22,23)
InChIKeyTYRGOOQQDVAMJT-UHFFFAOYSA-N
MW335.41 g/mol
LogP2.74
Rot. Bonds4

About N-[[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

N-[[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine (PubChem CID 70740701) has the molecular formula C19H21N5O and a molecular weight of 335.41 g/mol. Its IUPAC name is N-[[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine.

Molecular Properties

Compound NameN-[[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
PubChem CID70740701
Molecular FormulaC19H21N5O
Molecular Weight335.41 g/mol
Exact Mass335.17
IUPAC NameN-[[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
SMILESCc1ccc(-c2cc(CNc3ncnc4c3CCNCC4)no2)cc1
InChIInChI=1S/C19H21N5O/c1-13-2-4-14(5-3-13)18-10-15(24-25-18)11-21-19-16-6-8-20-9-7-17(16)22-12-23-19/h2-5,10,12,20H,6-9,11H2,1H3,(H,21,22,23)
InChIKeyTYRGOOQQDVAMJT-UHFFFAOYSA-N
XLogP2.74
TPSA75.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The IUPAC name of N-[[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine (CID 70740701) is N-[[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine.
What is the SMILES notation for N-[[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The canonical SMILES for N-[[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine is Cc1ccc(-c2cc(CNc3ncnc4c3CCNCC4)no2)cc1.
What is the InChIKey of N-[[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The InChIKey is TYRGOOQQDVAMJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O/c1-13-2-4-14(5-3-13)18-10-15(24-25-18)11-21-19-16-6-8-20-9-7-17(16)22-12-23-19/h2-5,10,12,20H,6-9,11H2,1H3,(H,21,22,23).
What are the key properties of N-[[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
N-[[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine has a molecular weight of 335.41 g/mol, XLogP of 2.74, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine is sourced from PubChem (CID 70740701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).