2-[6-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methylamino]-3-pyridinyl]-4,5-dimethyl-1H-pyrimidin-6-one

C24H29FN6O — CID 137275219

IUPAC2-[6-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methylamino]-3-pyridinyl]-4,5-dimethyl-1H-pyrimidin-6-one
SMILESCCN1CCN(c2ccc(CNc3ccc(-c4nc(C)c(C)c(=O)[nH]4)cn3)cc2F)CC1
InChIInChI=1S/C24H29FN6O/c1-4-30-9-11-31(12-10-30)21-7-5-18(13-20(21)25)14-26-22-8-6-19(15-27-22)23-28-17(3)16(2)24(32)29-23/h5-8,13,15H,4,9-12,14H2,1-3H3,(H,26,27)(H,28,29,32)
InChIKeyKVUYDDHZKRVJOG-UHFFFAOYSA-N
MW436.54 g/mol
LogP3.34
Rot. Bonds6

About 2-[6-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methylamino]-3-pyridinyl]-4,5-dimethyl-1H-pyrimidin-6-one

2-[6-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methylamino]-3-pyridinyl]-4,5-dimethyl-1H-pyrimidin-6-one (PubChem CID 137275219) has the molecular formula C24H29FN6O and a molecular weight of 436.54 g/mol. Its IUPAC name is 2-[6-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methylamino]-3-pyridinyl]-4,5-dimethyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[6-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methylamino]-3-pyridinyl]-4,5-dimethyl-1H-pyrimidin-6-one
PubChem CID137275219
Molecular FormulaC24H29FN6O
Molecular Weight436.54 g/mol
Exact Mass436.24
IUPAC Name2-[6-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methylamino]-3-pyridinyl]-4,5-dimethyl-1H-pyrimidin-6-one
SMILESCCN1CCN(c2ccc(CNc3ccc(-c4nc(C)c(C)c(=O)[nH]4)cn3)cc2F)CC1
InChIInChI=1S/C24H29FN6O/c1-4-30-9-11-31(12-10-30)21-7-5-18(13-20(21)25)14-26-22-8-6-19(15-27-22)23-28-17(3)16(2)24(32)29-23/h5-8,13,15H,4,9-12,14H2,1-3H3,(H,26,27)(H,28,29,32)
InChIKeyKVUYDDHZKRVJOG-UHFFFAOYSA-N
XLogP3.34
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.54
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methylamino]-3-pyridinyl]-4,5-dimethyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[6-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methylamino]-3-pyridinyl]-4,5-dimethyl-1H-pyrimidin-6-one (CID 137275219) is 2-[6-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methylamino]-3-pyridinyl]-4,5-dimethyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[6-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methylamino]-3-pyridinyl]-4,5-dimethyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[6-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methylamino]-3-pyridinyl]-4,5-dimethyl-1H-pyrimidin-6-one is CCN1CCN(c2ccc(CNc3ccc(-c4nc(C)c(C)c(=O)[nH]4)cn3)cc2F)CC1.
What is the InChIKey of 2-[6-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methylamino]-3-pyridinyl]-4,5-dimethyl-1H-pyrimidin-6-one?
The InChIKey is KVUYDDHZKRVJOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN6O/c1-4-30-9-11-31(12-10-30)21-7-5-18(13-20(21)25)14-26-22-8-6-19(15-27-22)23-28-17(3)16(2)24(32)29-23/h5-8,13,15H,4,9-12,14H2,1-3H3,(H,26,27)(H,28,29,32).
What are the key properties of 2-[6-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methylamino]-3-pyridinyl]-4,5-dimethyl-1H-pyrimidin-6-one?
2-[6-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methylamino]-3-pyridinyl]-4,5-dimethyl-1H-pyrimidin-6-one has a molecular weight of 436.54 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methylamino]-3-pyridinyl]-4,5-dimethyl-1H-pyrimidin-6-one is sourced from PubChem (CID 137275219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).