N-[1-(3,4-dichlorophenyl)-3-methoxypropyl]-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide

C23H29Cl2N5O3 — CID 72679919

IUPACN-[1-(3,4-dichlorophenyl)-3-methoxypropyl]-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
SMILESCOCCC(NC(=O)N1CCc2cnc(NC3CCOCC3)nc2C1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H29Cl2N5O3/c1-32-9-7-20(15-2-3-18(24)19(25)12-15)29-23(31)30-8-4-16-13-26-22(28-21(16)14-30)27-17-5-10-33-11-6-17/h2-3,12-13,17,20H,4-11,14H2,1H3,(H,29,31)(H,26,27,28)
InChIKeyOKHSITBCKZXSAM-UHFFFAOYSA-N
MW494.42 g/mol
LogP4.22
Rot. Bonds7

About N-[1-(3,4-dichlorophenyl)-3-methoxypropyl]-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide

N-[1-(3,4-dichlorophenyl)-3-methoxypropyl]-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide (PubChem CID 72679919) has the molecular formula C23H29Cl2N5O3 and a molecular weight of 494.42 g/mol. Its IUPAC name is N-[1-(3,4-dichlorophenyl)-3-methoxypropyl]-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound NameN-[1-(3,4-dichlorophenyl)-3-methoxypropyl]-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
PubChem CID72679919
Molecular FormulaC23H29Cl2N5O3
Molecular Weight494.42 g/mol
Exact Mass493.16
IUPAC NameN-[1-(3,4-dichlorophenyl)-3-methoxypropyl]-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
SMILESCOCCC(NC(=O)N1CCc2cnc(NC3CCOCC3)nc2C1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H29Cl2N5O3/c1-32-9-7-20(15-2-3-18(24)19(25)12-15)29-23(31)30-8-4-16-13-26-22(28-21(16)14-30)27-17-5-10-33-11-6-17/h2-3,12-13,17,20H,4-11,14H2,1H3,(H,29,31)(H,26,27,28)
InChIKeyOKHSITBCKZXSAM-UHFFFAOYSA-N
XLogP4.22
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.42
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dichlorophenyl)-3-methoxypropyl]-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
The IUPAC name of N-[1-(3,4-dichlorophenyl)-3-methoxypropyl]-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide (CID 72679919) is N-[1-(3,4-dichlorophenyl)-3-methoxypropyl]-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide.
What is the SMILES notation for N-[1-(3,4-dichlorophenyl)-3-methoxypropyl]-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
The canonical SMILES for N-[1-(3,4-dichlorophenyl)-3-methoxypropyl]-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide is COCCC(NC(=O)N1CCc2cnc(NC3CCOCC3)nc2C1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[1-(3,4-dichlorophenyl)-3-methoxypropyl]-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
The InChIKey is OKHSITBCKZXSAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29Cl2N5O3/c1-32-9-7-20(15-2-3-18(24)19(25)12-15)29-23(31)30-8-4-16-13-26-22(28-21(16)14-30)27-17-5-10-33-11-6-17/h2-3,12-13,17,20H,4-11,14H2,1H3,(H,29,31)(H,26,27,28).
What are the key properties of N-[1-(3,4-dichlorophenyl)-3-methoxypropyl]-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
N-[1-(3,4-dichlorophenyl)-3-methoxypropyl]-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide has a molecular weight of 494.42 g/mol, XLogP of 4.22, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-dichlorophenyl)-3-methoxypropyl]-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 72679919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).