4-[1-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]-N,N-dimethyl-5-pyrimidin-5-ylpyrimidin-2-amine

C25H32N6O2 — CID 127248706

IUPAC4-[1-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]-N,N-dimethyl-5-pyrimidin-5-ylpyrimidin-2-amine
SMILESCOc1cc(CN2CCC(c3nc(N(C)C)ncc3-c3cncnc3)C2)ccc1OC(C)C
InChIInChI=1S/C25H32N6O2/c1-17(2)33-22-7-6-18(10-23(22)32-5)14-31-9-8-19(15-31)24-21(20-11-26-16-27-12-20)13-28-25(29-24)30(3)4/h6-7,10-13,16-17,19H,8-9,14-15H2,1-5H3
InChIKeyNGKVSDKOFRURJB-UHFFFAOYSA-N
MW448.57 g/mol
LogP3.78
Rot. Bonds8

About 4-[1-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]-N,N-dimethyl-5-pyrimidin-5-ylpyrimidin-2-amine

4-[1-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]-N,N-dimethyl-5-pyrimidin-5-ylpyrimidin-2-amine (PubChem CID 127248706) has the molecular formula C25H32N6O2 and a molecular weight of 448.57 g/mol. Its IUPAC name is 4-[1-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]-N,N-dimethyl-5-pyrimidin-5-ylpyrimidin-2-amine.

Molecular Properties

Compound Name4-[1-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]-N,N-dimethyl-5-pyrimidin-5-ylpyrimidin-2-amine
PubChem CID127248706
Molecular FormulaC25H32N6O2
Molecular Weight448.57 g/mol
Exact Mass448.26
IUPAC Name4-[1-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]-N,N-dimethyl-5-pyrimidin-5-ylpyrimidin-2-amine
SMILESCOc1cc(CN2CCC(c3nc(N(C)C)ncc3-c3cncnc3)C2)ccc1OC(C)C
InChIInChI=1S/C25H32N6O2/c1-17(2)33-22-7-6-18(10-23(22)32-5)14-31-9-8-19(15-31)24-21(20-11-26-16-27-12-20)13-28-25(29-24)30(3)4/h6-7,10-13,16-17,19H,8-9,14-15H2,1-5H3
InChIKeyNGKVSDKOFRURJB-UHFFFAOYSA-N
XLogP3.78
TPSA76.50 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-[1-[[3-(ethoxymethyl)-4-methoxyphenyl]methyl]pyrrolidin-3-yl]-N,N-dimethyl-5-pyrimidin-5-ylpyrimidin-2-amine
CID 127248720
1-[4-[2-(dimethylamino)-5-pyrimidin-5-ylpyrimidin-4-yl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 92618094
4-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]-N-propan-2-yl-5-pyridin-3-ylpyrimidin-2-amine
CID 46953910
1-[3-[2-(dimethylamino)-5-pyrimidin-5-ylpyrimidin-4-yl]pyrrolidin-1-yl]-3-(2-methoxyphenyl)propan-1-one
CID 127248664
4-[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]-N,N-dimethyl-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine
CID 110266742
[3-[2-(dimethylamino)-5-pyrimidin-5-ylpyrimidin-4-yl]pyrrolidin-1-yl]-[4-(2-methoxyethoxy)phenyl]methanone
CID 127248713
4-[(3S)-1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-3-yl]-5-phenyl-2-pyridin-4-ylpyrimidine
CID 29151200
4-[1-[(1,3-dimethylpyrazol-4-yl)methyl]pyrrolidin-3-yl]-5-(4-methoxyphenyl)-N,N-dimethylpyrimidin-2-amine
CID 127248675
3-[1-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]piperidin-4-yl]-5-(5-methylpyrazin-2-yl)-1,2,4-oxadiazole
CID 92563106
3-[2-(dimethylamino)-4-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]pyrimidin-5-yl]benzamide
CID 92617594
3-[1-[(4-methoxy-3-propan-2-yloxyphenyl)methyl]piperidin-3-yl]-1-methylpyrazolo[3,4-b]pyrazine
CID 110234058
6-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-2-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 46346087

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]-N,N-dimethyl-5-pyrimidin-5-ylpyrimidin-2-amine?
The IUPAC name of 4-[1-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]-N,N-dimethyl-5-pyrimidin-5-ylpyrimidin-2-amine (CID 127248706) is 4-[1-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]-N,N-dimethyl-5-pyrimidin-5-ylpyrimidin-2-amine.
What is the SMILES notation for 4-[1-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]-N,N-dimethyl-5-pyrimidin-5-ylpyrimidin-2-amine?
The canonical SMILES for 4-[1-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]-N,N-dimethyl-5-pyrimidin-5-ylpyrimidin-2-amine is COc1cc(CN2CCC(c3nc(N(C)C)ncc3-c3cncnc3)C2)ccc1OC(C)C.
What is the InChIKey of 4-[1-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]-N,N-dimethyl-5-pyrimidin-5-ylpyrimidin-2-amine?
The InChIKey is NGKVSDKOFRURJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O2/c1-17(2)33-22-7-6-18(10-23(22)32-5)14-31-9-8-19(15-31)24-21(20-11-26-16-27-12-20)13-28-25(29-24)30(3)4/h6-7,10-13,16-17,19H,8-9,14-15H2,1-5H3.
What are the key properties of 4-[1-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]-N,N-dimethyl-5-pyrimidin-5-ylpyrimidin-2-amine?
4-[1-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]-N,N-dimethyl-5-pyrimidin-5-ylpyrimidin-2-amine has a molecular weight of 448.57 g/mol, XLogP of 3.78, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]-N,N-dimethyl-5-pyrimidin-5-ylpyrimidin-2-amine is sourced from PubChem (CID 127248706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).