(2,4-dichloro-3-fluorophenyl)-(2-methyl-4-pyrazolidin-3-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)methanone

C18H18Cl2FN5O — CID 118797821

IUPAC(2,4-dichloro-3-fluorophenyl)-(2-methyl-4-pyrazolidin-3-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)methanone
SMILESCc1nc2c(c(C3CCNN3)n1)CCN(C(=O)c1ccc(Cl)c(F)c1Cl)C2
InChIInChI=1S/C18H18Cl2FN5O/c1-9-23-14-8-26(18(27)11-2-3-12(19)16(21)15(11)20)7-5-10(14)17(24-9)13-4-6-22-25-13/h2-3,13,22,25H,4-8H2,1H3
InChIKeyCTRBFPQFWYUKAC-UHFFFAOYSA-N
MW410.28 g/mol
LogP2.97
Rot. Bonds2

About (2,4-dichloro-3-fluorophenyl)-(2-methyl-4-pyrazolidin-3-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)methanone

(2,4-dichloro-3-fluorophenyl)-(2-methyl-4-pyrazolidin-3-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)methanone (PubChem CID 118797821) has the molecular formula C18H18Cl2FN5O and a molecular weight of 410.28 g/mol. Its IUPAC name is (2,4-dichloro-3-fluorophenyl)-(2-methyl-4-pyrazolidin-3-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)methanone.

Molecular Properties

Compound Name(2,4-dichloro-3-fluorophenyl)-(2-methyl-4-pyrazolidin-3-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)methanone
PubChem CID118797821
Molecular FormulaC18H18Cl2FN5O
Molecular Weight410.28 g/mol
Exact Mass409.09
IUPAC Name(2,4-dichloro-3-fluorophenyl)-(2-methyl-4-pyrazolidin-3-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)methanone
SMILESCc1nc2c(c(C3CCNN3)n1)CCN(C(=O)c1ccc(Cl)c(F)c1Cl)C2
InChIInChI=1S/C18H18Cl2FN5O/c1-9-23-14-8-26(18(27)11-2-3-12(19)16(21)15(11)20)7-5-10(14)17(24-9)13-4-6-22-25-13/h2-3,13,22,25H,4-8H2,1H3
InChIKeyCTRBFPQFWYUKAC-UHFFFAOYSA-N
XLogP2.97
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.28
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,4-dichloro-3-fluorophenyl)-(2-methyl-4-pyrazolidin-3-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)methanone?
The IUPAC name of (2,4-dichloro-3-fluorophenyl)-(2-methyl-4-pyrazolidin-3-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)methanone (CID 118797821) is (2,4-dichloro-3-fluorophenyl)-(2-methyl-4-pyrazolidin-3-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)methanone.
What is the SMILES notation for (2,4-dichloro-3-fluorophenyl)-(2-methyl-4-pyrazolidin-3-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)methanone?
The canonical SMILES for (2,4-dichloro-3-fluorophenyl)-(2-methyl-4-pyrazolidin-3-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)methanone is Cc1nc2c(c(C3CCNN3)n1)CCN(C(=O)c1ccc(Cl)c(F)c1Cl)C2.
What is the InChIKey of (2,4-dichloro-3-fluorophenyl)-(2-methyl-4-pyrazolidin-3-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)methanone?
The InChIKey is CTRBFPQFWYUKAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2FN5O/c1-9-23-14-8-26(18(27)11-2-3-12(19)16(21)15(11)20)7-5-10(14)17(24-9)13-4-6-22-25-13/h2-3,13,22,25H,4-8H2,1H3.
What are the key properties of (2,4-dichloro-3-fluorophenyl)-(2-methyl-4-pyrazolidin-3-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)methanone?
(2,4-dichloro-3-fluorophenyl)-(2-methyl-4-pyrazolidin-3-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)methanone has a molecular weight of 410.28 g/mol, XLogP of 2.97, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dichloro-3-fluorophenyl)-(2-methyl-4-pyrazolidin-3-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)methanone is sourced from PubChem (CID 118797821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).