N-[(3S,4R)-4-(hydroxymethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide

C18H26N6O2 — CID 110202496

IUPACN-[(3S,4R)-4-(hydroxymethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
SMILESCc1nn(C)c(C)c1CCC(=O)N[C@@H]1CN(c2ncccn2)C[C@H]1CO
InChIInChI=1S/C18H26N6O2/c1-12-15(13(2)23(3)22-12)5-6-17(26)21-16-10-24(9-14(16)11-25)18-19-7-4-8-20-18/h4,7-8,14,16,25H,5-6,9-11H2,1-3H3,(H,21,26)/t14-,16+/m0/s1
InChIKeyYBOWODYVKITFGD-GOEBONIOSA-N
MW358.45 g/mol
LogP0.37
Rot. Bonds6

About N-[(3S,4R)-4-(hydroxymethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide

N-[(3S,4R)-4-(hydroxymethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide (PubChem CID 110202496) has the molecular formula C18H26N6O2 and a molecular weight of 358.45 g/mol. Its IUPAC name is N-[(3S,4R)-4-(hydroxymethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide.

Molecular Properties

Compound NameN-[(3S,4R)-4-(hydroxymethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
PubChem CID110202496
Molecular FormulaC18H26N6O2
Molecular Weight358.45 g/mol
Exact Mass358.21
IUPAC NameN-[(3S,4R)-4-(hydroxymethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
SMILESCc1nn(C)c(C)c1CCC(=O)N[C@@H]1CN(c2ncccn2)C[C@H]1CO
InChIInChI=1S/C18H26N6O2/c1-12-15(13(2)23(3)22-12)5-6-17(26)21-16-10-24(9-14(16)11-25)18-19-7-4-8-20-18/h4,7-8,14,16,25H,5-6,9-11H2,1-3H3,(H,21,26)/t14-,16+/m0/s1
InChIKeyYBOWODYVKITFGD-GOEBONIOSA-N
XLogP0.37
TPSA96.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-4-(hydroxymethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide?
The IUPAC name of N-[(3S,4R)-4-(hydroxymethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide (CID 110202496) is N-[(3S,4R)-4-(hydroxymethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide.
What is the SMILES notation for N-[(3S,4R)-4-(hydroxymethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide?
The canonical SMILES for N-[(3S,4R)-4-(hydroxymethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide is Cc1nn(C)c(C)c1CCC(=O)N[C@@H]1CN(c2ncccn2)C[C@H]1CO.
What is the InChIKey of N-[(3S,4R)-4-(hydroxymethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide?
The InChIKey is YBOWODYVKITFGD-GOEBONIOSA-N. The full InChI is InChI=1S/C18H26N6O2/c1-12-15(13(2)23(3)22-12)5-6-17(26)21-16-10-24(9-14(16)11-25)18-19-7-4-8-20-18/h4,7-8,14,16,25H,5-6,9-11H2,1-3H3,(H,21,26)/t14-,16+/m0/s1.
What are the key properties of N-[(3S,4R)-4-(hydroxymethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide?
N-[(3S,4R)-4-(hydroxymethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide has a molecular weight of 358.45 g/mol, XLogP of 0.37, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-4-(hydroxymethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide is sourced from PubChem (CID 110202496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).