2-[(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)amino]-N-propan-2-ylacetamide

C18H22N4O2 — CID 72866778

IUPAC2-[(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)amino]-N-propan-2-ylacetamide
SMILESCc1nc2c(c(NCC(=O)NC(C)C)n1)Cc1ccccc1OC2
InChIInChI=1S/C18H22N4O2/c1-11(2)20-17(23)9-19-18-14-8-13-6-4-5-7-16(13)24-10-15(14)21-12(3)22-18/h4-7,11H,8-10H2,1-3H3,(H,20,23)(H,19,21,22)
InChIKeyCYJHSLDBWOKRQZ-UHFFFAOYSA-N
MW326.40 g/mol
LogP2.20
Rot. Bonds4

About 2-[(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)amino]-N-propan-2-ylacetamide

2-[(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)amino]-N-propan-2-ylacetamide (PubChem CID 72866778) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is 2-[(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)amino]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)amino]-N-propan-2-ylacetamide
PubChem CID72866778
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name2-[(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)amino]-N-propan-2-ylacetamide
SMILESCc1nc2c(c(NCC(=O)NC(C)C)n1)Cc1ccccc1OC2
InChIInChI=1S/C18H22N4O2/c1-11(2)20-17(23)9-19-18-14-8-13-6-4-5-7-16(13)24-10-15(14)21-12(3)22-18/h4-7,11H,8-10H2,1-3H3,(H,20,23)(H,19,21,22)
InChIKeyCYJHSLDBWOKRQZ-UHFFFAOYSA-N
XLogP2.20
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)amino]-N-propan-2-ylacetamide?
The IUPAC name of 2-[(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)amino]-N-propan-2-ylacetamide (CID 72866778) is 2-[(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)amino]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)amino]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)amino]-N-propan-2-ylacetamide is Cc1nc2c(c(NCC(=O)NC(C)C)n1)Cc1ccccc1OC2.
What is the InChIKey of 2-[(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)amino]-N-propan-2-ylacetamide?
The InChIKey is CYJHSLDBWOKRQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-11(2)20-17(23)9-19-18-14-8-13-6-4-5-7-16(13)24-10-15(14)21-12(3)22-18/h4-7,11H,8-10H2,1-3H3,(H,20,23)(H,19,21,22).
What are the key properties of 2-[(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)amino]-N-propan-2-ylacetamide?
2-[(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)amino]-N-propan-2-ylacetamide has a molecular weight of 326.40 g/mol, XLogP of 2.20, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)amino]-N-propan-2-ylacetamide is sourced from PubChem (CID 72866778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).