CID 136629678

C21H24BN5O4 — CID 136629678

IUPAC—
SMILES[B]c1ccc2oc3c(=O)[nH]c(CN4C[C@@H](O)[C@H](NC(=O)C5CCNCC5)C4)nc3c2c1
InChIInChI=1S/C21H24BN5O4/c22-12-1-2-16-13(7-12)18-19(31-16)21(30)26-17(25-18)10-27-8-14(15(28)9-27)24-20(29)11-3-5-23-6-4-11/h1-2,7,11,14-15,23,28H,3-6,8-10H2,(H,24,29)(H,25,26,30)/t14-,15-/m1/s1
InChIKeyBBEFXGBGHPFCNQ-HUUCEWRRSA-N
MW421.27 g/mol
LogP-0.88
Rot. Bonds4

About CID 136629678

CID 136629678 (PubChem CID 136629678) has the molecular formula C21H24BN5O4 and a molecular weight of 421.27 g/mol.

Molecular Properties

Compound NameCID 136629678
PubChem CID136629678
Molecular FormulaC21H24BN5O4
Molecular Weight421.27 g/mol
Exact Mass421.19
IUPAC Name—
SMILES[B]c1ccc2oc3c(=O)[nH]c(CN4C[C@@H](O)[C@H](NC(=O)C5CCNCC5)C4)nc3c2c1
InChIInChI=1S/C21H24BN5O4/c22-12-1-2-16-13(7-12)18-19(31-16)21(30)26-17(25-18)10-27-8-14(15(28)9-27)24-20(29)11-3-5-23-6-4-11/h1-2,7,11,14-15,23,28H,3-6,8-10H2,(H,24,29)(H,25,26,30)/t14-,15-/m1/s1
InChIKeyBBEFXGBGHPFCNQ-HUUCEWRRSA-N
XLogP-0.88
TPSA123.49 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.27
LogP ≤ 5-0.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

8-chloro-2-[(3-hydroxypyrrolidin-1-yl)methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 143831045
2-[(3-aminopyrrolidin-1-yl)methyl]-8-bromo-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 135867924
methyl 1-[(4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl]piperidine-4-carboxylate
CID 135735068
8-bromo-2-(morpholin-4-ylmethyl)-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 135867926
2-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 135734963
8-chloro-2-[(4-methylpiperazin-1-yl)methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 135867984
2-[[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 136705426
N,N-dimethyl-4-[(4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl]piperazine-1-carboxamide
CID 136797487
2-[[4-(4-acetylphenyl)piperazin-1-yl]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 135735155
2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 135905225
2-[[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 135910016
8-bromo-2-(4-piperazin-1-ylphenyl)-3H-[1]benzofuro[3,2-d]pyrimidin-4-one;hydrochloride
CID 141244100

Frequently Asked Questions

What is the IUPAC name of CID 136629678?
The IUPAC name of CID 136629678 (CID 136629678) is not available.
What is the SMILES notation for CID 136629678?
The canonical SMILES for CID 136629678 is [B]c1ccc2oc3c(=O)[nH]c(CN4C[C@@H](O)[C@H](NC(=O)C5CCNCC5)C4)nc3c2c1.
What is the InChIKey of CID 136629678?
The InChIKey is BBEFXGBGHPFCNQ-HUUCEWRRSA-N. The full InChI is InChI=1S/C21H24BN5O4/c22-12-1-2-16-13(7-12)18-19(31-16)21(30)26-17(25-18)10-27-8-14(15(28)9-27)24-20(29)11-3-5-23-6-4-11/h1-2,7,11,14-15,23,28H,3-6,8-10H2,(H,24,29)(H,25,26,30)/t14-,15-/m1/s1.
What are the key properties of CID 136629678?
CID 136629678 has a molecular weight of 421.27 g/mol, XLogP of -0.88, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 136629678 is sourced from PubChem (CID 136629678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).