(4R)-8-methyl-4-[4-(3-methylbutoxy)phenyl]-2-morpholin-4-yl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one

C22H29N5O3 — CID 136768749

IUPAC(4R)-8-methyl-4-[4-(3-methylbutoxy)phenyl]-2-morpholin-4-yl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCc1cc(=O)n2c(n1)NC(N1CCOCC1)=N[C@H]2c1ccc(OCCC(C)C)cc1
InChIInChI=1S/C22H29N5O3/c1-15(2)8-11-30-18-6-4-17(5-7-18)20-24-21(26-9-12-29-13-10-26)25-22-23-16(3)14-19(28)27(20)22/h4-7,14-15,20H,8-13H2,1-3H3,(H,23,24,25)/t20-/m1/s1
InChIKeyUBRXMQQSQVKWBD-HXUWFJFHSA-N
MW411.51 g/mol
LogP2.64
Rot. Bonds5

About (4R)-8-methyl-4-[4-(3-methylbutoxy)phenyl]-2-morpholin-4-yl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one

(4R)-8-methyl-4-[4-(3-methylbutoxy)phenyl]-2-morpholin-4-yl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one (PubChem CID 136768749) has the molecular formula C22H29N5O3 and a molecular weight of 411.51 g/mol. Its IUPAC name is (4R)-8-methyl-4-[4-(3-methylbutoxy)phenyl]-2-morpholin-4-yl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one.

Molecular Properties

Compound Name(4R)-8-methyl-4-[4-(3-methylbutoxy)phenyl]-2-morpholin-4-yl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
PubChem CID136768749
Molecular FormulaC22H29N5O3
Molecular Weight411.51 g/mol
Exact Mass411.23
IUPAC Name(4R)-8-methyl-4-[4-(3-methylbutoxy)phenyl]-2-morpholin-4-yl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCc1cc(=O)n2c(n1)NC(N1CCOCC1)=N[C@H]2c1ccc(OCCC(C)C)cc1
InChIInChI=1S/C22H29N5O3/c1-15(2)8-11-30-18-6-4-17(5-7-18)20-24-21(26-9-12-29-13-10-26)25-22-23-16(3)14-19(28)27(20)22/h4-7,14-15,20H,8-13H2,1-3H3,(H,23,24,25)/t20-/m1/s1
InChIKeyUBRXMQQSQVKWBD-HXUWFJFHSA-N
XLogP2.64
TPSA80.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

8-methyl-4-[4-(3-methylbutoxy)phenyl]-2-morpholin-4-yl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 135727324
(4R)-8-methyl-4-(4-methylphenyl)-2-morpholin-4-yl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 136774632
(4R)-4-(4-chlorophenyl)-8-methyl-2-morpholin-4-yl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 136824244
(4S)-4-[4-(dimethylamino)phenyl]-8-methyl-2-morpholin-4-yl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 136768772
(4R)-4-(2-hydroxyphenyl)-8-methyl-2-morpholin-4-yl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 136768747
(4R)-8-methyl-4-(4-methylphenyl)-2-(4-phenylpiperazin-1-yl)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 136823919
(4S)-4-(4-chlorophenyl)-8-methyl-2-piperidin-1-yl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 135896482
(4S)-4-[4-(dimethylamino)phenyl]-8-methyl-2-piperidin-1-yl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 136823972
(4S)-4-(4-hydroxy-3-methoxyphenyl)-8-methyl-2-piperidin-1-yl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 136800633
(4R)-4-[(1S)-cyclohex-3-en-1-yl]-8-methyl-2-morpholin-4-yl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 135896488
8-methyl-2-(4-phenylpiperazin-1-yl)-4-pyridin-3-yl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 135645235
(4R)-4-(2-hydroxyphenyl)-8-methyl-2-piperidin-1-yl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 136800632

Frequently Asked Questions

What is the IUPAC name of (4R)-8-methyl-4-[4-(3-methylbutoxy)phenyl]-2-morpholin-4-yl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The IUPAC name of (4R)-8-methyl-4-[4-(3-methylbutoxy)phenyl]-2-morpholin-4-yl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one (CID 136768749) is (4R)-8-methyl-4-[4-(3-methylbutoxy)phenyl]-2-morpholin-4-yl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one.
What is the SMILES notation for (4R)-8-methyl-4-[4-(3-methylbutoxy)phenyl]-2-morpholin-4-yl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The canonical SMILES for (4R)-8-methyl-4-[4-(3-methylbutoxy)phenyl]-2-morpholin-4-yl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one is Cc1cc(=O)n2c(n1)NC(N1CCOCC1)=N[C@H]2c1ccc(OCCC(C)C)cc1.
What is the InChIKey of (4R)-8-methyl-4-[4-(3-methylbutoxy)phenyl]-2-morpholin-4-yl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The InChIKey is UBRXMQQSQVKWBD-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H29N5O3/c1-15(2)8-11-30-18-6-4-17(5-7-18)20-24-21(26-9-12-29-13-10-26)25-22-23-16(3)14-19(28)27(20)22/h4-7,14-15,20H,8-13H2,1-3H3,(H,23,24,25)/t20-/m1/s1.
What are the key properties of (4R)-8-methyl-4-[4-(3-methylbutoxy)phenyl]-2-morpholin-4-yl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
(4R)-8-methyl-4-[4-(3-methylbutoxy)phenyl]-2-morpholin-4-yl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one has a molecular weight of 411.51 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-8-methyl-4-[4-(3-methylbutoxy)phenyl]-2-morpholin-4-yl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one is sourced from PubChem (CID 136768749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).