(5R)-5-[2-(2-methyl-4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-7-yl)-2-oxoethyl]imidazolidine-2,4-dione

C14H17N5O4 — CID 137065795

IUPAC(5R)-5-[2-(2-methyl-4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-7-yl)-2-oxoethyl]imidazolidine-2,4-dione
SMILESCc1nc2c(c(=O)[nH]1)CCN(C(=O)C[C@H]1NC(=O)NC1=O)CC2
InChIInChI=1S/C14H17N5O4/c1-7-15-9-3-5-19(4-2-8(9)12(21)16-7)11(20)6-10-13(22)18-14(23)17-10/h10H,2-6H2,1H3,(H,15,16,21)(H2,17,18,22,23)/t10-/m1/s1
InChIKeyIEGCTPDZZMPYSA-SNVBAGLBSA-N
MW319.32 g/mol
LogP-1.40
Rot. Bonds2

About (5R)-5-[2-(2-methyl-4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-7-yl)-2-oxoethyl]imidazolidine-2,4-dione

(5R)-5-[2-(2-methyl-4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-7-yl)-2-oxoethyl]imidazolidine-2,4-dione (PubChem CID 137065795) has the molecular formula C14H17N5O4 and a molecular weight of 319.32 g/mol. Its IUPAC name is (5R)-5-[2-(2-methyl-4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-7-yl)-2-oxoethyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5R)-5-[2-(2-methyl-4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-7-yl)-2-oxoethyl]imidazolidine-2,4-dione
PubChem CID137065795
Molecular FormulaC14H17N5O4
Molecular Weight319.32 g/mol
Exact Mass319.13
IUPAC Name(5R)-5-[2-(2-methyl-4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-7-yl)-2-oxoethyl]imidazolidine-2,4-dione
SMILESCc1nc2c(c(=O)[nH]1)CCN(C(=O)C[C@H]1NC(=O)NC1=O)CC2
InChIInChI=1S/C14H17N5O4/c1-7-15-9-3-5-19(4-2-8(9)12(21)16-7)11(20)6-10-13(22)18-14(23)17-10/h10H,2-6H2,1H3,(H,15,16,21)(H2,17,18,22,23)/t10-/m1/s1
InChIKeyIEGCTPDZZMPYSA-SNVBAGLBSA-N
XLogP-1.40
TPSA124.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 5-1.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-[2-(2-methyl-4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-7-yl)-2-oxoethyl]imidazolidine-2,4-dione?
The IUPAC name of (5R)-5-[2-(2-methyl-4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-7-yl)-2-oxoethyl]imidazolidine-2,4-dione (CID 137065795) is (5R)-5-[2-(2-methyl-4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-7-yl)-2-oxoethyl]imidazolidine-2,4-dione.
What is the SMILES notation for (5R)-5-[2-(2-methyl-4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-7-yl)-2-oxoethyl]imidazolidine-2,4-dione?
The canonical SMILES for (5R)-5-[2-(2-methyl-4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-7-yl)-2-oxoethyl]imidazolidine-2,4-dione is Cc1nc2c(c(=O)[nH]1)CCN(C(=O)C[C@H]1NC(=O)NC1=O)CC2.
What is the InChIKey of (5R)-5-[2-(2-methyl-4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-7-yl)-2-oxoethyl]imidazolidine-2,4-dione?
The InChIKey is IEGCTPDZZMPYSA-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H17N5O4/c1-7-15-9-3-5-19(4-2-8(9)12(21)16-7)11(20)6-10-13(22)18-14(23)17-10/h10H,2-6H2,1H3,(H,15,16,21)(H2,17,18,22,23)/t10-/m1/s1.
What are the key properties of (5R)-5-[2-(2-methyl-4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-7-yl)-2-oxoethyl]imidazolidine-2,4-dione?
(5R)-5-[2-(2-methyl-4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-7-yl)-2-oxoethyl]imidazolidine-2,4-dione has a molecular weight of 319.32 g/mol, XLogP of -1.40, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[2-(2-methyl-4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-7-yl)-2-oxoethyl]imidazolidine-2,4-dione is sourced from PubChem (CID 137065795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).