(4-methyl-1,3-oxazol-5-yl)-[4-(oxan-3-ylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone

C18H23N5O3 — CID 56884367

IUPAC(4-methyl-1,3-oxazol-5-yl)-[4-(oxan-3-ylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone
SMILESCc1ncoc1C(=O)N1CCc2ncnc(NC3CCCOC3)c2CC1
InChIInChI=1S/C18H23N5O3/c1-12-16(26-11-21-12)18(24)23-6-4-14-15(5-7-23)19-10-20-17(14)22-13-3-2-8-25-9-13/h10-11,13H,2-9H2,1H3,(H,19,20,22)
InChIKeyAOERXZPGSZGFIY-UHFFFAOYSA-N
MW357.41 g/mol
LogP1.60
Rot. Bonds3

About (4-methyl-1,3-oxazol-5-yl)-[4-(oxan-3-ylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone

(4-methyl-1,3-oxazol-5-yl)-[4-(oxan-3-ylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone (PubChem CID 56884367) has the molecular formula C18H23N5O3 and a molecular weight of 357.41 g/mol. Its IUPAC name is (4-methyl-1,3-oxazol-5-yl)-[4-(oxan-3-ylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone.

Molecular Properties

Compound Name(4-methyl-1,3-oxazol-5-yl)-[4-(oxan-3-ylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone
PubChem CID56884367
Molecular FormulaC18H23N5O3
Molecular Weight357.41 g/mol
Exact Mass357.18
IUPAC Name(4-methyl-1,3-oxazol-5-yl)-[4-(oxan-3-ylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone
SMILESCc1ncoc1C(=O)N1CCc2ncnc(NC3CCCOC3)c2CC1
InChIInChI=1S/C18H23N5O3/c1-12-16(26-11-21-12)18(24)23-6-4-14-15(5-7-23)19-10-20-17(14)22-13-3-2-8-25-9-13/h10-11,13H,2-9H2,1H3,(H,19,20,22)
InChIKeyAOERXZPGSZGFIY-UHFFFAOYSA-N
XLogP1.60
TPSA93.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4-methyl-1,3-oxazol-5-yl)-[4-(oxan-3-ylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone?
The IUPAC name of (4-methyl-1,3-oxazol-5-yl)-[4-(oxan-3-ylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone (CID 56884367) is (4-methyl-1,3-oxazol-5-yl)-[4-(oxan-3-ylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone.
What is the SMILES notation for (4-methyl-1,3-oxazol-5-yl)-[4-(oxan-3-ylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone?
The canonical SMILES for (4-methyl-1,3-oxazol-5-yl)-[4-(oxan-3-ylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone is Cc1ncoc1C(=O)N1CCc2ncnc(NC3CCCOC3)c2CC1.
What is the InChIKey of (4-methyl-1,3-oxazol-5-yl)-[4-(oxan-3-ylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone?
The InChIKey is AOERXZPGSZGFIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O3/c1-12-16(26-11-21-12)18(24)23-6-4-14-15(5-7-23)19-10-20-17(14)22-13-3-2-8-25-9-13/h10-11,13H,2-9H2,1H3,(H,19,20,22).
What are the key properties of (4-methyl-1,3-oxazol-5-yl)-[4-(oxan-3-ylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone?
(4-methyl-1,3-oxazol-5-yl)-[4-(oxan-3-ylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone has a molecular weight of 357.41 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-1,3-oxazol-5-yl)-[4-(oxan-3-ylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone is sourced from PubChem (CID 56884367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).