2-tert-butyl-7-[(2,6-dichloro-3-pyridinyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine

C17H20Cl2N4 — CID 24930699

IUPAC2-tert-butyl-7-[(2,6-dichloro-3-pyridinyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
SMILESCC(C)(C)c1ncc2c(n1)CN(Cc1ccc(Cl)nc1Cl)CC2
InChIInChI=1S/C17H20Cl2N4/c1-17(2,3)16-20-8-11-6-7-23(10-13(11)21-16)9-12-4-5-14(18)22-15(12)19/h4-5,8H,6-7,9-10H2,1-3H3
InChIKeyPLUKXBLDVNXFME-UHFFFAOYSA-N
MW351.28 g/mol
LogP4.03
Rot. Bonds2

About 2-tert-butyl-7-[(2,6-dichloro-3-pyridinyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine

2-tert-butyl-7-[(2,6-dichloro-3-pyridinyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine (PubChem CID 24930699) has the molecular formula C17H20Cl2N4 and a molecular weight of 351.28 g/mol. Its IUPAC name is 2-tert-butyl-7-[(2,6-dichloro-3-pyridinyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine.

Molecular Properties

Compound Name2-tert-butyl-7-[(2,6-dichloro-3-pyridinyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
PubChem CID24930699
Molecular FormulaC17H20Cl2N4
Molecular Weight351.28 g/mol
Exact Mass350.11
IUPAC Name2-tert-butyl-7-[(2,6-dichloro-3-pyridinyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
SMILESCC(C)(C)c1ncc2c(n1)CN(Cc1ccc(Cl)nc1Cl)CC2
InChIInChI=1S/C17H20Cl2N4/c1-17(2,3)16-20-8-11-6-7-23(10-13(11)21-16)9-12-4-5-14(18)22-15(12)19/h4-5,8H,6-7,9-10H2,1-3H3
InChIKeyPLUKXBLDVNXFME-UHFFFAOYSA-N
XLogP4.03
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.28
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

6-[(2,6-dichloro-3-pyridinyl)methyl]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24916719
6-[(2,6-dichloro-3-pyridinyl)methyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24916718
2-tert-butyl-6-[(3-chloro-4-pyridinyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24915251
2-tert-butyl-6-[(4-chloro-3-pyridinyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24913718
3-[(2-tert-butyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)methyl]-5-methyl-1,2-oxazole
CID 24931119
2-tert-butyl-7-[(1-methylindol-2-yl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
CID 24930615
2-tert-butyl-6-[(2-chloro-3,4-dimethoxyphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24929051
2-tert-butyl-7-(cyclopentylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
CID 24930468
5-[(2-tert-butyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]-4,6-dichloropyrimidin-2-amine
CID 24912878
2-tert-butyl-6-[(2,4-dimethoxy-3-methylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24928610
2-tert-butyl-6-[(2-methoxy-3-pyridinyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24913802
2-tert-butyl-6-[[2-(4-chlorophenoxy)-3-pyridinyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24911135

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-7-[(2,6-dichloro-3-pyridinyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine?
The IUPAC name of 2-tert-butyl-7-[(2,6-dichloro-3-pyridinyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine (CID 24930699) is 2-tert-butyl-7-[(2,6-dichloro-3-pyridinyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine.
What is the SMILES notation for 2-tert-butyl-7-[(2,6-dichloro-3-pyridinyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine?
The canonical SMILES for 2-tert-butyl-7-[(2,6-dichloro-3-pyridinyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine is CC(C)(C)c1ncc2c(n1)CN(Cc1ccc(Cl)nc1Cl)CC2.
What is the InChIKey of 2-tert-butyl-7-[(2,6-dichloro-3-pyridinyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine?
The InChIKey is PLUKXBLDVNXFME-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20Cl2N4/c1-17(2,3)16-20-8-11-6-7-23(10-13(11)21-16)9-12-4-5-14(18)22-15(12)19/h4-5,8H,6-7,9-10H2,1-3H3.
What are the key properties of 2-tert-butyl-7-[(2,6-dichloro-3-pyridinyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine?
2-tert-butyl-7-[(2,6-dichloro-3-pyridinyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine has a molecular weight of 351.28 g/mol, XLogP of 4.03, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-7-[(2,6-dichloro-3-pyridinyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine is sourced from PubChem (CID 24930699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).