(2-ethyl-4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyrrolidin-1-ylmethanone

C19H29N5O2 — CID 56899048

IUPAC(2-ethyl-4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyrrolidin-1-ylmethanone
SMILESCCc1nc2c(c(N3CCOCC3)n1)CCN(C(=O)N1CCCC1)CC2
InChIInChI=1S/C19H29N5O2/c1-2-17-20-16-6-10-24(19(25)23-7-3-4-8-23)9-5-15(16)18(21-17)22-11-13-26-14-12-22/h2-14H2,1H3
InChIKeyZIVFCSZJUDDGPJ-UHFFFAOYSA-N
MW359.47 g/mol
LogP1.49
Rot. Bonds2

About (2-ethyl-4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyrrolidin-1-ylmethanone

(2-ethyl-4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyrrolidin-1-ylmethanone (PubChem CID 56899048) has the molecular formula C19H29N5O2 and a molecular weight of 359.47 g/mol. Its IUPAC name is (2-ethyl-4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name(2-ethyl-4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyrrolidin-1-ylmethanone
PubChem CID56899048
Molecular FormulaC19H29N5O2
Molecular Weight359.47 g/mol
Exact Mass359.23
IUPAC Name(2-ethyl-4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyrrolidin-1-ylmethanone
SMILESCCc1nc2c(c(N3CCOCC3)n1)CCN(C(=O)N1CCCC1)CC2
InChIInChI=1S/C19H29N5O2/c1-2-17-20-16-6-10-24(19(25)23-7-3-4-8-23)9-5-15(16)18(21-17)22-11-13-26-14-12-22/h2-14H2,1H3
InChIKeyZIVFCSZJUDDGPJ-UHFFFAOYSA-N
XLogP1.49
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2-ethyl-4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyrrolidin-1-ylmethanone?
The IUPAC name of (2-ethyl-4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyrrolidin-1-ylmethanone (CID 56899048) is (2-ethyl-4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyrrolidin-1-ylmethanone.
What is the SMILES notation for (2-ethyl-4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyrrolidin-1-ylmethanone?
The canonical SMILES for (2-ethyl-4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyrrolidin-1-ylmethanone is CCc1nc2c(c(N3CCOCC3)n1)CCN(C(=O)N1CCCC1)CC2.
What is the InChIKey of (2-ethyl-4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyrrolidin-1-ylmethanone?
The InChIKey is ZIVFCSZJUDDGPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5O2/c1-2-17-20-16-6-10-24(19(25)23-7-3-4-8-23)9-5-15(16)18(21-17)22-11-13-26-14-12-22/h2-14H2,1H3.
What are the key properties of (2-ethyl-4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyrrolidin-1-ylmethanone?
(2-ethyl-4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyrrolidin-1-ylmethanone has a molecular weight of 359.47 g/mol, XLogP of 1.49, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 56899048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).