3-[2-(azepan-1-yl)-2-oxoethyl]-1-ethyl-7-phenylpyrimido[4,5-d]pyrimidine-2,4-dione

C22H25N5O3 — CID 53116358

IUPAC3-[2-(azepan-1-yl)-2-oxoethyl]-1-ethyl-7-phenylpyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCCn1c(=O)n(CC(=O)N2CCCCCC2)c(=O)c2cnc(-c3ccccc3)nc21
InChIInChI=1S/C22H25N5O3/c1-2-26-20-17(14-23-19(24-20)16-10-6-5-7-11-16)21(29)27(22(26)30)15-18(28)25-12-8-3-4-9-13-25/h5-7,10-11,14H,2-4,8-9,12-13,15H2,1H3
InChIKeyMKHARANEFSJYDU-UHFFFAOYSA-N
MW407.47 g/mol
LogP2.04
Rot. Bonds4

About 3-[2-(azepan-1-yl)-2-oxoethyl]-1-ethyl-7-phenylpyrimido[4,5-d]pyrimidine-2,4-dione

3-[2-(azepan-1-yl)-2-oxoethyl]-1-ethyl-7-phenylpyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 53116358) has the molecular formula C22H25N5O3 and a molecular weight of 407.47 g/mol. Its IUPAC name is 3-[2-(azepan-1-yl)-2-oxoethyl]-1-ethyl-7-phenylpyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[2-(azepan-1-yl)-2-oxoethyl]-1-ethyl-7-phenylpyrimido[4,5-d]pyrimidine-2,4-dione
PubChem CID53116358
Molecular FormulaC22H25N5O3
Molecular Weight407.47 g/mol
Exact Mass407.20
IUPAC Name3-[2-(azepan-1-yl)-2-oxoethyl]-1-ethyl-7-phenylpyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCCn1c(=O)n(CC(=O)N2CCCCCC2)c(=O)c2cnc(-c3ccccc3)nc21
InChIInChI=1S/C22H25N5O3/c1-2-26-20-17(14-23-19(24-20)16-10-6-5-7-11-16)21(29)27(22(26)30)15-18(28)25-12-8-3-4-9-13-25/h5-7,10-11,14H,2-4,8-9,12-13,15H2,1H3
InChIKeyMKHARANEFSJYDU-UHFFFAOYSA-N
XLogP2.04
TPSA90.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(azepan-1-yl)-2-oxoethyl]-1-ethyl-7-phenylpyrimido[4,5-d]pyrimidine-2,4-dione?
The IUPAC name of 3-[2-(azepan-1-yl)-2-oxoethyl]-1-ethyl-7-phenylpyrimido[4,5-d]pyrimidine-2,4-dione (CID 53116358) is 3-[2-(azepan-1-yl)-2-oxoethyl]-1-ethyl-7-phenylpyrimido[4,5-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3-[2-(azepan-1-yl)-2-oxoethyl]-1-ethyl-7-phenylpyrimido[4,5-d]pyrimidine-2,4-dione?
The canonical SMILES for 3-[2-(azepan-1-yl)-2-oxoethyl]-1-ethyl-7-phenylpyrimido[4,5-d]pyrimidine-2,4-dione is CCn1c(=O)n(CC(=O)N2CCCCCC2)c(=O)c2cnc(-c3ccccc3)nc21.
What is the InChIKey of 3-[2-(azepan-1-yl)-2-oxoethyl]-1-ethyl-7-phenylpyrimido[4,5-d]pyrimidine-2,4-dione?
The InChIKey is MKHARANEFSJYDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3/c1-2-26-20-17(14-23-19(24-20)16-10-6-5-7-11-16)21(29)27(22(26)30)15-18(28)25-12-8-3-4-9-13-25/h5-7,10-11,14H,2-4,8-9,12-13,15H2,1H3.
What are the key properties of 3-[2-(azepan-1-yl)-2-oxoethyl]-1-ethyl-7-phenylpyrimido[4,5-d]pyrimidine-2,4-dione?
3-[2-(azepan-1-yl)-2-oxoethyl]-1-ethyl-7-phenylpyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 407.47 g/mol, XLogP of 2.04, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(azepan-1-yl)-2-oxoethyl]-1-ethyl-7-phenylpyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 53116358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).