(2-methylphenyl)-[4-(2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone

C23H29N5O2 — CID 171345023

IUPAC(2-methylphenyl)-[4-(2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone
SMILESCc1ccccc1C(=O)N1CCN(c2nc(N3CCCC3)nc3c2COCC3)CC1
InChIInChI=1S/C23H29N5O2/c1-17-6-2-3-7-18(17)22(29)27-13-11-26(12-14-27)21-19-16-30-15-8-20(19)24-23(25-21)28-9-4-5-10-28/h2-3,6-7H,4-5,8-16H2,1H3
InChIKeyATXOJURIUGOXQM-UHFFFAOYSA-N
MW407.52 g/mol
LogP2.42
Rot. Bonds3

About (2-methylphenyl)-[4-(2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone

(2-methylphenyl)-[4-(2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone (PubChem CID 171345023) has the molecular formula C23H29N5O2 and a molecular weight of 407.52 g/mol. Its IUPAC name is (2-methylphenyl)-[4-(2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-methylphenyl)-[4-(2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone
PubChem CID171345023
Molecular FormulaC23H29N5O2
Molecular Weight407.52 g/mol
Exact Mass407.23
IUPAC Name(2-methylphenyl)-[4-(2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone
SMILESCc1ccccc1C(=O)N1CCN(c2nc(N3CCCC3)nc3c2COCC3)CC1
InChIInChI=1S/C23H29N5O2/c1-17-6-2-3-7-18(17)22(29)27-13-11-26(12-14-27)21-19-16-30-15-8-20(19)24-23(25-21)28-9-4-5-10-28/h2-3,6-7H,4-5,8-16H2,1H3
InChIKeyATXOJURIUGOXQM-UHFFFAOYSA-N
XLogP2.42
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2-methylphenyl)-[4-(2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone?
The IUPAC name of (2-methylphenyl)-[4-(2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone (CID 171345023) is (2-methylphenyl)-[4-(2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone.
What is the SMILES notation for (2-methylphenyl)-[4-(2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone?
The canonical SMILES for (2-methylphenyl)-[4-(2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone is Cc1ccccc1C(=O)N1CCN(c2nc(N3CCCC3)nc3c2COCC3)CC1.
What is the InChIKey of (2-methylphenyl)-[4-(2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone?
The InChIKey is ATXOJURIUGOXQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O2/c1-17-6-2-3-7-18(17)22(29)27-13-11-26(12-14-27)21-19-16-30-15-8-20(19)24-23(25-21)28-9-4-5-10-28/h2-3,6-7H,4-5,8-16H2,1H3.
What are the key properties of (2-methylphenyl)-[4-(2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone?
(2-methylphenyl)-[4-(2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone has a molecular weight of 407.52 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylphenyl)-[4-(2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 171345023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).