4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-N-[4-(2-hydroxyethyl)oxan-4-yl]-5,6-dimethylpyrimidine-2-carboxamide

C20H33N5O3 — CID 146110781

IUPAC4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-N-[4-(2-hydroxyethyl)oxan-4-yl]-5,6-dimethylpyrimidine-2-carboxamide
SMILESCc1nc(C(=O)NC2(CCO)CCOCC2)nc(N2CC[C@@H](N(C)C)C2)c1C
InChIInChI=1S/C20H33N5O3/c1-14-15(2)21-17(22-18(14)25-9-5-16(13-25)24(3)4)19(27)23-20(6-10-26)7-11-28-12-8-20/h16,26H,5-13H2,1-4H3,(H,23,27)/t16-/m1/s1
InChIKeyRKSWLFIMGACJIM-MRXNPFEDSA-N
MW391.52 g/mol
LogP0.90
Rot. Bonds6

About 4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-N-[4-(2-hydroxyethyl)oxan-4-yl]-5,6-dimethylpyrimidine-2-carboxamide

4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-N-[4-(2-hydroxyethyl)oxan-4-yl]-5,6-dimethylpyrimidine-2-carboxamide (PubChem CID 146110781) has the molecular formula C20H33N5O3 and a molecular weight of 391.52 g/mol. Its IUPAC name is 4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-N-[4-(2-hydroxyethyl)oxan-4-yl]-5,6-dimethylpyrimidine-2-carboxamide.

Molecular Properties

Compound Name4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-N-[4-(2-hydroxyethyl)oxan-4-yl]-5,6-dimethylpyrimidine-2-carboxamide
PubChem CID146110781
Molecular FormulaC20H33N5O3
Molecular Weight391.52 g/mol
Exact Mass391.26
IUPAC Name4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-N-[4-(2-hydroxyethyl)oxan-4-yl]-5,6-dimethylpyrimidine-2-carboxamide
SMILESCc1nc(C(=O)NC2(CCO)CCOCC2)nc(N2CC[C@@H](N(C)C)C2)c1C
InChIInChI=1S/C20H33N5O3/c1-14-15(2)21-17(22-18(14)25-9-5-16(13-25)24(3)4)19(27)23-20(6-10-26)7-11-28-12-8-20/h16,26H,5-13H2,1-4H3,(H,23,27)/t16-/m1/s1
InChIKeyRKSWLFIMGACJIM-MRXNPFEDSA-N
XLogP0.90
TPSA90.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-N-[4-(2-hydroxyethyl)oxan-4-yl]-5,6-dimethylpyrimidine-2-carboxamide?
The IUPAC name of 4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-N-[4-(2-hydroxyethyl)oxan-4-yl]-5,6-dimethylpyrimidine-2-carboxamide (CID 146110781) is 4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-N-[4-(2-hydroxyethyl)oxan-4-yl]-5,6-dimethylpyrimidine-2-carboxamide.
What is the SMILES notation for 4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-N-[4-(2-hydroxyethyl)oxan-4-yl]-5,6-dimethylpyrimidine-2-carboxamide?
The canonical SMILES for 4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-N-[4-(2-hydroxyethyl)oxan-4-yl]-5,6-dimethylpyrimidine-2-carboxamide is Cc1nc(C(=O)NC2(CCO)CCOCC2)nc(N2CC[C@@H](N(C)C)C2)c1C.
What is the InChIKey of 4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-N-[4-(2-hydroxyethyl)oxan-4-yl]-5,6-dimethylpyrimidine-2-carboxamide?
The InChIKey is RKSWLFIMGACJIM-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H33N5O3/c1-14-15(2)21-17(22-18(14)25-9-5-16(13-25)24(3)4)19(27)23-20(6-10-26)7-11-28-12-8-20/h16,26H,5-13H2,1-4H3,(H,23,27)/t16-/m1/s1.
What are the key properties of 4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-N-[4-(2-hydroxyethyl)oxan-4-yl]-5,6-dimethylpyrimidine-2-carboxamide?
4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-N-[4-(2-hydroxyethyl)oxan-4-yl]-5,6-dimethylpyrimidine-2-carboxamide has a molecular weight of 391.52 g/mol, XLogP of 0.90, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-N-[4-(2-hydroxyethyl)oxan-4-yl]-5,6-dimethylpyrimidine-2-carboxamide is sourced from PubChem (CID 146110781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).