4-[(3R)-3-(1,4-dioxepan-6-ylamino)pyrrolidin-1-yl]-N,5,6-trimethylpyrimidine-2-carboxamide

C17H27N5O3 — CID 146112414

IUPAC4-[(3R)-3-(1,4-dioxepan-6-ylamino)pyrrolidin-1-yl]-N,5,6-trimethylpyrimidine-2-carboxamide
SMILESCNC(=O)c1nc(C)c(C)c(N2CC[C@@H](NC3COCCOC3)C2)n1
InChIInChI=1S/C17H27N5O3/c1-11-12(2)19-15(17(23)18-3)21-16(11)22-5-4-13(8-22)20-14-9-24-6-7-25-10-14/h13-14,20H,4-10H2,1-3H3,(H,18,23)/t13-/m1/s1
InChIKeyOLHUGJZNHABNAG-CYBMUJFWSA-N
MW349.44 g/mol
LogP0.04
Rot. Bonds4

About 4-[(3R)-3-(1,4-dioxepan-6-ylamino)pyrrolidin-1-yl]-N,5,6-trimethylpyrimidine-2-carboxamide

4-[(3R)-3-(1,4-dioxepan-6-ylamino)pyrrolidin-1-yl]-N,5,6-trimethylpyrimidine-2-carboxamide (PubChem CID 146112414) has the molecular formula C17H27N5O3 and a molecular weight of 349.44 g/mol. Its IUPAC name is 4-[(3R)-3-(1,4-dioxepan-6-ylamino)pyrrolidin-1-yl]-N,5,6-trimethylpyrimidine-2-carboxamide.

Molecular Properties

Compound Name4-[(3R)-3-(1,4-dioxepan-6-ylamino)pyrrolidin-1-yl]-N,5,6-trimethylpyrimidine-2-carboxamide
PubChem CID146112414
Molecular FormulaC17H27N5O3
Molecular Weight349.44 g/mol
Exact Mass349.21
IUPAC Name4-[(3R)-3-(1,4-dioxepan-6-ylamino)pyrrolidin-1-yl]-N,5,6-trimethylpyrimidine-2-carboxamide
SMILESCNC(=O)c1nc(C)c(C)c(N2CC[C@@H](NC3COCCOC3)C2)n1
InChIInChI=1S/C17H27N5O3/c1-11-12(2)19-15(17(23)18-3)21-16(11)22-5-4-13(8-22)20-14-9-24-6-7-25-10-14/h13-14,20H,4-10H2,1-3H3,(H,18,23)/t13-/m1/s1
InChIKeyOLHUGJZNHABNAG-CYBMUJFWSA-N
XLogP0.04
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[(3R)-3-(1,4-dioxepan-6-ylamino)pyrrolidin-1-yl]-N,5,6-trimethylpyrimidine-2-carboxamide with MolForge

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Related Compounds

N,4,5-trimethyl-6-[(3R)-3-(oxepan-4-ylamino)pyrrolidin-1-yl]pyrimidine-2-carboxamide
CID 146112283
4-[(3R)-3-[[3-(methoxymethyl)cyclobutyl]amino]pyrrolidin-1-yl]-N,5,6-trimethylpyrimidine-2-carboxamide
CID 146112261
4-[(3R)-3-[(3-ethoxycyclobutyl)amino]pyrrolidin-1-yl]-N,5,6-trimethylpyrimidine-2-carboxamide
CID 146112281
4-[(3R)-3-[[3-(1H-imidazol-2-yl)cyclobutyl]amino]pyrrolidin-1-yl]-N,5,6-trimethylpyrimidine-2-carboxamide
CID 154794900
4-[(3R)-3-(4-hydroxybutan-2-ylamino)pyrrolidin-1-yl]-N,5,6-trimethylpyrimidine-2-carboxamide
CID 146112279
4-[(3R)-3-[(4-methoxyphenyl)methylamino]pyrrolidin-1-yl]-N,5,6-trimethylpyrimidine-2-carboxamide
CID 146111838
4-[(3R)-3-[(3-cyclopropyl-1-methylpyrazol-5-yl)methylamino]pyrrolidin-1-yl]-N,5,6-trimethylpyrimidine-2-carboxamide
CID 146111707
4-[(3R)-3-[1-(1,3-dimethylpyrazol-4-yl)ethylamino]pyrrolidin-1-yl]-N,5,6-trimethylpyrimidine-2-carboxamide
CID 146153787
4-[(3R)-3-[(2,5-dimethylpyrazol-3-yl)methylamino]pyrrolidin-1-yl]-N,5,6-trimethylpyrimidine-2-carboxamide
CID 146111740
N,4,5-trimethyl-6-[(3R)-3-[1-(3-methylimidazol-4-yl)ethylamino]pyrrolidin-1-yl]pyrimidine-2-carboxamide
CID 167882192
N,4,5-trimethyl-6-[(3R)-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]pyrimidine-2-carboxamide
CID 146102398
4-[(3R)-3-[(3-methoxy-6-methyl-2-pyridinyl)methylamino]pyrrolidin-1-yl]-N,5,6-trimethylpyrimidine-2-carboxamide
CID 146112401

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-(1,4-dioxepan-6-ylamino)pyrrolidin-1-yl]-N,5,6-trimethylpyrimidine-2-carboxamide?
The IUPAC name of 4-[(3R)-3-(1,4-dioxepan-6-ylamino)pyrrolidin-1-yl]-N,5,6-trimethylpyrimidine-2-carboxamide (CID 146112414) is 4-[(3R)-3-(1,4-dioxepan-6-ylamino)pyrrolidin-1-yl]-N,5,6-trimethylpyrimidine-2-carboxamide.
What is the SMILES notation for 4-[(3R)-3-(1,4-dioxepan-6-ylamino)pyrrolidin-1-yl]-N,5,6-trimethylpyrimidine-2-carboxamide?
The canonical SMILES for 4-[(3R)-3-(1,4-dioxepan-6-ylamino)pyrrolidin-1-yl]-N,5,6-trimethylpyrimidine-2-carboxamide is CNC(=O)c1nc(C)c(C)c(N2CC[C@@H](NC3COCCOC3)C2)n1.
What is the InChIKey of 4-[(3R)-3-(1,4-dioxepan-6-ylamino)pyrrolidin-1-yl]-N,5,6-trimethylpyrimidine-2-carboxamide?
The InChIKey is OLHUGJZNHABNAG-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H27N5O3/c1-11-12(2)19-15(17(23)18-3)21-16(11)22-5-4-13(8-22)20-14-9-24-6-7-25-10-14/h13-14,20H,4-10H2,1-3H3,(H,18,23)/t13-/m1/s1.
What are the key properties of 4-[(3R)-3-(1,4-dioxepan-6-ylamino)pyrrolidin-1-yl]-N,5,6-trimethylpyrimidine-2-carboxamide?
4-[(3R)-3-(1,4-dioxepan-6-ylamino)pyrrolidin-1-yl]-N,5,6-trimethylpyrimidine-2-carboxamide has a molecular weight of 349.44 g/mol, XLogP of 0.04, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-(1,4-dioxepan-6-ylamino)pyrrolidin-1-yl]-N,5,6-trimethylpyrimidine-2-carboxamide is sourced from PubChem (CID 146112414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).