N-(1,4-dioxan-2-ylmethyl)-2-pyridin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

C17H21N5O2 — CID 56740936

IUPACN-(1,4-dioxan-2-ylmethyl)-2-pyridin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine
SMILESc1cc(-c2nc3c(c(NCC4COCCO4)n2)CCNC3)ccn1
InChIInChI=1S/C17H21N5O2/c1-4-18-5-2-12(1)16-21-15-10-19-6-3-14(15)17(22-16)20-9-13-11-23-7-8-24-13/h1-2,4-5,13,19H,3,6-11H2,(H,20,21,22)
InChIKeyGLMHMVOUDSNMTE-UHFFFAOYSA-N
MW327.39 g/mol
LogP1.01
Rot. Bonds4

About N-(1,4-dioxan-2-ylmethyl)-2-pyridin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

N-(1,4-dioxan-2-ylmethyl)-2-pyridin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine (PubChem CID 56740936) has the molecular formula C17H21N5O2 and a molecular weight of 327.39 g/mol. Its IUPAC name is N-(1,4-dioxan-2-ylmethyl)-2-pyridin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(1,4-dioxan-2-ylmethyl)-2-pyridin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine
PubChem CID56740936
Molecular FormulaC17H21N5O2
Molecular Weight327.39 g/mol
Exact Mass327.17
IUPAC NameN-(1,4-dioxan-2-ylmethyl)-2-pyridin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine
SMILESc1cc(-c2nc3c(c(NCC4COCCO4)n2)CCNC3)ccn1
InChIInChI=1S/C17H21N5O2/c1-4-18-5-2-12(1)16-21-15-10-19-6-3-14(15)17(22-16)20-9-13-11-23-7-8-24-13/h1-2,4-5,13,19H,3,6-11H2,(H,20,21,22)
InChIKeyGLMHMVOUDSNMTE-UHFFFAOYSA-N
XLogP1.01
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[(2S)-1,4-dioxan-2-yl]methyl]-2-pyridin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine
CID 95193387
N-(1,4-dioxan-2-ylmethyl)-2-pyridin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 50959211
N-[[(2R)-1,4-dioxan-2-yl]methyl]-2-pyridin-2-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 95046220
N-(1,4-dioxan-2-ylmethyl)-2-pyridin-2-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 46985591
N-[[(2R)-oxolan-2-yl]methyl]-2-pyridin-4-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine
CID 95111490
[4-[[(2-pyridin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)amino]methyl]oxan-4-yl]methanol
CID 56755322
2-[(2-pyridin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)amino]acetamide
CID 56870975
1-cyclopropyl-4-[[(2-pyridin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)amino]methyl]pyrrolidin-2-one
CID 56756881
N-piperidin-4-yl-2-pyridin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine
CID 56749584
N-[(3S,4R)-4-methoxyoxolan-3-yl]-2-pyridin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine
CID 56754121
N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-2-pyridin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 95877228
2-pyridin-4-yl-N-[[4-(trifluoromethoxy)phenyl]methyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine
CID 56741082

Frequently Asked Questions

What is the IUPAC name of N-(1,4-dioxan-2-ylmethyl)-2-pyridin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine?
The IUPAC name of N-(1,4-dioxan-2-ylmethyl)-2-pyridin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine (CID 56740936) is N-(1,4-dioxan-2-ylmethyl)-2-pyridin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-(1,4-dioxan-2-ylmethyl)-2-pyridin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine?
The canonical SMILES for N-(1,4-dioxan-2-ylmethyl)-2-pyridin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine is c1cc(-c2nc3c(c(NCC4COCCO4)n2)CCNC3)ccn1.
What is the InChIKey of N-(1,4-dioxan-2-ylmethyl)-2-pyridin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine?
The InChIKey is GLMHMVOUDSNMTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O2/c1-4-18-5-2-12(1)16-21-15-10-19-6-3-14(15)17(22-16)20-9-13-11-23-7-8-24-13/h1-2,4-5,13,19H,3,6-11H2,(H,20,21,22).
What are the key properties of N-(1,4-dioxan-2-ylmethyl)-2-pyridin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine?
N-(1,4-dioxan-2-ylmethyl)-2-pyridin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine has a molecular weight of 327.39 g/mol, XLogP of 1.01, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,4-dioxan-2-ylmethyl)-2-pyridin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 56740936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).