3-amino-7-[(3R)-3-[(1S)-1-amino-2-ethoxyethyl]pyrrolidin-1-yl]-1-cyclopropyl-8-methylquinazoline-2,4-dione

C20H29N5O3 — CID 67014013

IUPAC3-amino-7-[(3R)-3-[(1S)-1-amino-2-ethoxyethyl]pyrrolidin-1-yl]-1-cyclopropyl-8-methylquinazoline-2,4-dione
SMILESCCOC[C@@H](N)[C@@H]1CCN(c2ccc3c(=O)n(N)c(=O)n(C4CC4)c3c2C)C1
InChIInChI=1S/C20H29N5O3/c1-3-28-11-16(21)13-8-9-23(10-13)17-7-6-15-18(12(17)2)24(14-4-5-14)20(27)25(22)19(15)26/h6-7,13-14,16H,3-5,8-11,21-22H2,1-2H3/t13-,16-/m1/s1
InChIKeyKTZUQRIQHFUUMO-CZUORRHYSA-N
MW387.48 g/mol
LogP0.71
Rot. Bonds6

About 3-amino-7-[(3R)-3-[(1S)-1-amino-2-ethoxyethyl]pyrrolidin-1-yl]-1-cyclopropyl-8-methylquinazoline-2,4-dione

3-amino-7-[(3R)-3-[(1S)-1-amino-2-ethoxyethyl]pyrrolidin-1-yl]-1-cyclopropyl-8-methylquinazoline-2,4-dione (PubChem CID 67014013) has the molecular formula C20H29N5O3 and a molecular weight of 387.48 g/mol. Its IUPAC name is 3-amino-7-[(3R)-3-[(1S)-1-amino-2-ethoxyethyl]pyrrolidin-1-yl]-1-cyclopropyl-8-methylquinazoline-2,4-dione.

Molecular Properties

Compound Name3-amino-7-[(3R)-3-[(1S)-1-amino-2-ethoxyethyl]pyrrolidin-1-yl]-1-cyclopropyl-8-methylquinazoline-2,4-dione
PubChem CID67014013
Molecular FormulaC20H29N5O3
Molecular Weight387.48 g/mol
Exact Mass387.23
IUPAC Name3-amino-7-[(3R)-3-[(1S)-1-amino-2-ethoxyethyl]pyrrolidin-1-yl]-1-cyclopropyl-8-methylquinazoline-2,4-dione
SMILESCCOC[C@@H](N)[C@@H]1CCN(c2ccc3c(=O)n(N)c(=O)n(C4CC4)c3c2C)C1
InChIInChI=1S/C20H29N5O3/c1-3-28-11-16(21)13-8-9-23(10-13)17-7-6-15-18(12(17)2)24(14-4-5-14)20(27)25(22)19(15)26/h6-7,13-14,16H,3-5,8-11,21-22H2,1-2H3/t13-,16-/m1/s1
InChIKeyKTZUQRIQHFUUMO-CZUORRHYSA-N
XLogP0.71
TPSA108.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-amino-7-[(3R)-3-[(1S)-1-amino-2-ethoxyethyl]pyrrolidin-1-yl]-1-cyclopropyl-8-methylquinazoline-2,4-dione?
The IUPAC name of 3-amino-7-[(3R)-3-[(1S)-1-amino-2-ethoxyethyl]pyrrolidin-1-yl]-1-cyclopropyl-8-methylquinazoline-2,4-dione (CID 67014013) is 3-amino-7-[(3R)-3-[(1S)-1-amino-2-ethoxyethyl]pyrrolidin-1-yl]-1-cyclopropyl-8-methylquinazoline-2,4-dione.
What is the SMILES notation for 3-amino-7-[(3R)-3-[(1S)-1-amino-2-ethoxyethyl]pyrrolidin-1-yl]-1-cyclopropyl-8-methylquinazoline-2,4-dione?
The canonical SMILES for 3-amino-7-[(3R)-3-[(1S)-1-amino-2-ethoxyethyl]pyrrolidin-1-yl]-1-cyclopropyl-8-methylquinazoline-2,4-dione is CCOC[C@@H](N)[C@@H]1CCN(c2ccc3c(=O)n(N)c(=O)n(C4CC4)c3c2C)C1.
What is the InChIKey of 3-amino-7-[(3R)-3-[(1S)-1-amino-2-ethoxyethyl]pyrrolidin-1-yl]-1-cyclopropyl-8-methylquinazoline-2,4-dione?
The InChIKey is KTZUQRIQHFUUMO-CZUORRHYSA-N. The full InChI is InChI=1S/C20H29N5O3/c1-3-28-11-16(21)13-8-9-23(10-13)17-7-6-15-18(12(17)2)24(14-4-5-14)20(27)25(22)19(15)26/h6-7,13-14,16H,3-5,8-11,21-22H2,1-2H3/t13-,16-/m1/s1.
What are the key properties of 3-amino-7-[(3R)-3-[(1S)-1-amino-2-ethoxyethyl]pyrrolidin-1-yl]-1-cyclopropyl-8-methylquinazoline-2,4-dione?
3-amino-7-[(3R)-3-[(1S)-1-amino-2-ethoxyethyl]pyrrolidin-1-yl]-1-cyclopropyl-8-methylquinazoline-2,4-dione has a molecular weight of 387.48 g/mol, XLogP of 0.71, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-7-[(3R)-3-[(1S)-1-amino-2-ethoxyethyl]pyrrolidin-1-yl]-1-cyclopropyl-8-methylquinazoline-2,4-dione is sourced from PubChem (CID 67014013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).