2-[[3-[[6-(dimethylamino)pyrimidin-4-yl]amino]pyrrolidin-1-yl]methyl]-5-methoxypyran-4-one

C17H23N5O3 — CID 172882389

IUPAC2-[[3-[[6-(dimethylamino)pyrimidin-4-yl]amino]pyrrolidin-1-yl]methyl]-5-methoxypyran-4-one
SMILESCOc1coc(CN2CCC(Nc3cc(N(C)C)ncn3)C2)cc1=O
InChIInChI=1S/C17H23N5O3/c1-21(2)17-7-16(18-11-19-17)20-12-4-5-22(8-12)9-13-6-14(23)15(24-3)10-25-13/h6-7,10-12H,4-5,8-9H2,1-3H3,(H,18,19,20)
InChIKeyVNVWWICKYANKFW-UHFFFAOYSA-N
MW345.40 g/mol
LogP1.19
Rot. Bonds6

About 2-[[3-[[6-(dimethylamino)pyrimidin-4-yl]amino]pyrrolidin-1-yl]methyl]-5-methoxypyran-4-one

2-[[3-[[6-(dimethylamino)pyrimidin-4-yl]amino]pyrrolidin-1-yl]methyl]-5-methoxypyran-4-one (PubChem CID 172882389) has the molecular formula C17H23N5O3 and a molecular weight of 345.40 g/mol. Its IUPAC name is 2-[[3-[[6-(dimethylamino)pyrimidin-4-yl]amino]pyrrolidin-1-yl]methyl]-5-methoxypyran-4-one.

Molecular Properties

Compound Name2-[[3-[[6-(dimethylamino)pyrimidin-4-yl]amino]pyrrolidin-1-yl]methyl]-5-methoxypyran-4-one
PubChem CID172882389
Molecular FormulaC17H23N5O3
Molecular Weight345.40 g/mol
Exact Mass345.18
IUPAC Name2-[[3-[[6-(dimethylamino)pyrimidin-4-yl]amino]pyrrolidin-1-yl]methyl]-5-methoxypyran-4-one
SMILESCOc1coc(CN2CCC(Nc3cc(N(C)C)ncn3)C2)cc1=O
InChIInChI=1S/C17H23N5O3/c1-21(2)17-7-16(18-11-19-17)20-12-4-5-22(8-12)9-13-6-14(23)15(24-3)10-25-13/h6-7,10-12H,4-5,8-9H2,1-3H3,(H,18,19,20)
InChIKeyVNVWWICKYANKFW-UHFFFAOYSA-N
XLogP1.19
TPSA83.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[[3-[[6-(dimethylamino)pyrimidin-4-yl]amino]pyrrolidin-1-yl]methyl]-5-methoxypyran-4-one with MolForge

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Related Compounds

5-methoxy-2-[[3-(pyrimidin-2-ylamino)pyrrolidin-1-yl]methyl]pyran-4-one
CID 172892753
6-N-[1-[(2,4-dimethylphenyl)methyl]pyrrolidin-3-yl]-4-N,4-N-dimethylpyrimidine-4,6-diamine
CID 171999428
6-N-[1-[(3-bromophenyl)methyl]pyrrolidin-3-yl]-4-N,4-N-dimethylpyrimidine-4,6-diamine
CID 171998555
6-N-[1-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-3-yl]-4-N,4-N-dimethylpyrimidine-4,6-diamine
CID 172893220
4-N,4-N-dimethyl-6-N-[1-[(2-methyl-1,3-oxazol-4-yl)methyl]piperidin-4-yl]pyrimidine-4,6-diamine
CID 126888598
6-N-[1-[(4-bromophenyl)methyl]piperidin-3-yl]-4-N,4-N-dimethylpyrimidine-4,6-diamine
CID 171998734
4-N,4-N-dimethyl-6-N-[1-(1,3,4-oxadiazol-2-ylmethyl)piperidin-4-yl]pyrimidine-4,6-diamine
CID 126888582
4-N,4-N-dimethyl-6-N-[1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]pyrimidine-4,6-diamine
CID 171998479
6-N-[1-(cyclohexylmethyl)piperidin-3-yl]-4-N,4-N-dimethylpyrimidine-4,6-diamine
CID 171998123
1-(azepan-1-yl)-2-[4-[[6-(dimethylamino)pyrimidin-4-yl]amino]piperidin-1-yl]ethanone
CID 146079543
4-N,4-N-dimethyl-6-N-[1-[(4-methyl-1,3-thiazol-5-yl)methyl]piperidin-3-yl]pyrimidine-4,6-diamine
CID 172881623
4-N,4-N-dimethyl-6-N-[1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl]pyrimidine-4,6-diamine
CID 126888478

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[6-(dimethylamino)pyrimidin-4-yl]amino]pyrrolidin-1-yl]methyl]-5-methoxypyran-4-one?
The IUPAC name of 2-[[3-[[6-(dimethylamino)pyrimidin-4-yl]amino]pyrrolidin-1-yl]methyl]-5-methoxypyran-4-one (CID 172882389) is 2-[[3-[[6-(dimethylamino)pyrimidin-4-yl]amino]pyrrolidin-1-yl]methyl]-5-methoxypyran-4-one.
What is the SMILES notation for 2-[[3-[[6-(dimethylamino)pyrimidin-4-yl]amino]pyrrolidin-1-yl]methyl]-5-methoxypyran-4-one?
The canonical SMILES for 2-[[3-[[6-(dimethylamino)pyrimidin-4-yl]amino]pyrrolidin-1-yl]methyl]-5-methoxypyran-4-one is COc1coc(CN2CCC(Nc3cc(N(C)C)ncn3)C2)cc1=O.
What is the InChIKey of 2-[[3-[[6-(dimethylamino)pyrimidin-4-yl]amino]pyrrolidin-1-yl]methyl]-5-methoxypyran-4-one?
The InChIKey is VNVWWICKYANKFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O3/c1-21(2)17-7-16(18-11-19-17)20-12-4-5-22(8-12)9-13-6-14(23)15(24-3)10-25-13/h6-7,10-12H,4-5,8-9H2,1-3H3,(H,18,19,20).
What are the key properties of 2-[[3-[[6-(dimethylamino)pyrimidin-4-yl]amino]pyrrolidin-1-yl]methyl]-5-methoxypyran-4-one?
2-[[3-[[6-(dimethylamino)pyrimidin-4-yl]amino]pyrrolidin-1-yl]methyl]-5-methoxypyran-4-one has a molecular weight of 345.40 g/mol, XLogP of 1.19, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[6-(dimethylamino)pyrimidin-4-yl]amino]pyrrolidin-1-yl]methyl]-5-methoxypyran-4-one is sourced from PubChem (CID 172882389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).